(2S)-N-[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoyl-2-(4-hydroxyphenyl)ethyl]carbamoyl}butyl]-2-[(2S)-5-carbamimidamido-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-5-carbamimidamido-2-[(2S)-2-acetamido-4-methylpentanamido]pentanamido]-3-(1H-imidazol-4-yl)propanamido]-3-(4-hydroxyphenyl)propanamido]-4-methylpentanamido]-3-carbamoylpropanamido]-4-methylpentanamido]-4-methylpentanamido]-3-hydroxybutanamido]pentanamido]pentanediamide

• ChemBase ID: 133729
• Molecular Formular: C81H131N27O19
• Molecular Mass: 1787.07634
• Monoisotopic Mass: 1786.01145511
• SMILES: C[C@H]([C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)C)O
• Canonical SMILES: NC(=N)NCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccc(cc1)O)CCCNC(=N)N)CCC(=O)N)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CC(C)C)CCCNC(=N)N)Cc1nc[nH]c1)Cc1ccc(cc1)O)CC(C)C)CC(=O)N)CC(C)C)CC(C)C
• InChI: InChI=1S/C81H131N27O19/c1-40(2)30-56(96-45(10)110)71(120)98-52(15-12-28-93-80(87)88)69(118)106-61(36-48-38-91-39-95-48)75(124)105-60(35-47-19-23-50(112)24-20-47)74(123)102-58(32-42(5)6)73(122)107-62(37-64(83)114)76(125)103-57(31-41(3)4)72(121)104-59(33-43(7)8)77(126)108-65(44(9)109)78(127)100-53(16-13-29-94-81(89)90)67(116)99-54(25-26-63(82)113)70(119)97-51(14-11-27-92-79(85)86)68(117)101-55(66(84)115)34-46-17-21-49(111)22-18-46/h17-24,38-44,51-62,65,109,111-112H,11-16,25-37H2,1-10H3,(H2,82,113)(H2,83,114)(H2,84,115)(H,91,95)(H,96,110)(H,97,119)(H,98,120)(H,99,116)(H,100,127)(H,101,117)(H,102,123)(H,103,125)(H,104,121)(H,105,124)(H,106,118)(H,107,122)(H,108,126)(H4,85,86,92)(H4,87,88,93)(H4,89,90,94)/t44-,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,65+/m1/s1
• InChIKey: LZKBNKKHNKAGAE-ZQWBWPFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoyl-2-(4-hydroxyphenyl)ethyl]carbamoyl}butyl]-2-[(2S)-5-carbamimidamido-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-5-carbamimidamido-2-[(2S)-2-acetamido-4-methylpentanamido]pentanamido]-3-(1H-imidazol-4-yl)propanamido]-3-(4-hydroxyphenyl)propanamido]-4-methylpentanamido]-3-carbamoylpropanamido]-4-methylpentanamido]-4-methylpentanamido]-3-hydroxybutanamido]pentanamido]pentanediamide
• IUPAC Traditional name: (2S)-N-[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoyl-2-(4-hydroxyphenyl)ethyl]carbamoyl}butyl]-2-[(2S)-5-carbamimidamido-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-5-carbamimidamido-2-[(2S)-2-acetamido-4-methylpentanamido]pentanamido]-3-(1H-imidazol-4-yl)propanamido]-3-(4-hydroxyphenyl)propanamido]-4-methylpentanamido]-3-carbamoylpropanamido]-4-methylpentanamido]-4-methylpentanamido]-3-hydroxybutanamido]pentanamido]pentanediamide
• Synonyms: N-Acetyl-[Leu28, Leu31]-Neuropeptide Y Fragment 24-36

Database IDs

• MDL Number: MFCD00235736
• PubChem SID: 162228006
• PubChem CID: 71308710

CALCULATED PROPERTIES

• Acid pKa: 9.200039
• H Acceptors: 29
• H Donor: 29
• LogD (pH = 5.5): -14.700089
• LogD (pH = 7.4): -13.413796
• Log P: -7.868238
• Molar Refractivity: 490.9324 cm^3
• Polarizability: 178.54953 Å^3
• Polar Surface Area: 782.64 Å^2
• Rotatable Bonds: 58
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: powder

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Pharmacology Properties

• Gene Information: human ... NPY(4852)

Product Information

• Purity: ≥98% (HPLC)

DETAILS

Sigma Aldrich - N9398

Amino Acid Sequence
Ac-Leu-Arg-His-Tyr-Leu-Asn-Leu-Leu-Thr-Arg-Gln-Arg-Tyr-NH2
Biochem/physiol Actions
Selective neuropeptide Y-Y2 receptor agonist.
N-Acetyl-[Leu28, Leu31]-Neuropeptide Y Fragment 24-36 is a neuropeptide Y-Y2 receptor agonist.