(2S)-2-[(2S)-2-[(2R,3S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-3-carbamoylpropanamido]-4-methylpentanamido]-3-methylpentanamido]-3-hydroxybutanamido]-5-carbamimidamidopentanamido]-N-[(1S)-4-carbamimidamido-1-{[(1R)-1-carbamoyl-2-(4-hydroxyphenyl)ethyl]carbamoyl}butyl]pentanediamide

• ChemBase ID: 155093
• Molecular Formular: C61H99N19O15
• Molecular Mass: 1338.55706
• Monoisotopic Mass: 1337.75680356
• SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H]([C@H](C)O)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](Cc1ccc(cc1)O)N
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)N[C@@H](C(=O)N[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)CCCNC(=N)N)[C@@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](Cc1ccc(cc1)O)N)CC(=O)N)CC(C)C)C
• InChI: InChI=1S/C61H99N19O15/c1-8-31(5)47(78-51(87)38(62)27-34-14-18-36(82)19-15-34)57(93)77-44(29-46(64)85)55(91)76-43(26-30(3)4)56(92)79-48(32(6)9-2)58(94)80-49(33(7)81)59(95)74-40(13-11-25-71-61(68)69)52(88)73-41(22-23-45(63)84)54(90)72-39(12-10-24-70-60(66)67)53(89)75-42(50(65)86)28-35-16-20-37(83)21-17-35/h14-21,30-33,38-44,47-49,81-83H,8-13,22-29,62H2,1-7H3,(H2,63,84)(H2,64,85)(H2,65,86)(H,72,90)(H,73,88)(H,74,95)(H,75,89)(H,76,91)(H,77,93)(H,78,87)(H,79,92)(H,80,94)(H4,66,67,70)(H4,68,69,71)/t31-,32-,33-,38+,39-,40-,41-,42+,43-,44-,47-,48-,49+/m0/s1
• InChIKey: ZSPXOUGXONWRQC-FHDPKJCZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-2-[(2R,3S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-3-carbamoylpropanamido]-4-methylpentanamido]-3-methylpentanamido]-3-hydroxybutanamido]-5-carbamimidamidopentanamido]-N-[(1S)-4-carbamimidamido-1-{[(1R)-1-carbamoyl-2-(4-hydroxyphenyl)ethyl]carbamoyl}butyl]pentanediamide
• IUPAC Traditional name: (2S)-2-[(2S)-2-[(2R,3S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-3-carbamoylpropanamido]-4-methylpentanamido]-3-methylpentanamido]-3-hydroxybutanamido]-5-carbamimidamidopentanamido]-N-[(1S)-4-carbamimidamido-1-{[(1R)-1-carbamoyl-2-(4-hydroxyphenyl)ethyl]carbamoyl}butyl]pentanediamide
• Synonyms: D-Tyr-Ile-Asn-Leu-Ile-D-Thr-Arg-Gln-Arg-D-Tyr-NH2; [D-Tyr27,36, D-Thr32]-NPY Fragment 27-36, rat; [D-Tyr27,36, D-Thr32]-Neuropeptide Y fragment 27-36, rat

Database IDs

• MDL Number: MFCD00672464
• PubChem SID: 162249231
• PubChem CID: 9920160

CALCULATED PROPERTIES

• Acid pKa: 9.210605
• H Acceptors: 22
• H Donor: 22
• LogD (pH = 5.5): -11.644106
• LogD (pH = 7.4): -9.417712
• Log P: -5.5002875
• Molar Refractivity: 365.347 cm^3
• Polarizability: 134.36934 Å^3
• Polar Surface Area: 601.68 Å^2
• Rotatable Bonds: 43
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: lyophilized 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

Product Information

• Purity: >97%
• Empirical Formula (Hill Notation): C61H98N19O15

DETAILS

Sigma Aldrich - N190

Caution
Hygroscopic
Biochem/physiol Actions
[D-Tyr27,36, D-Thr32]-Neuropeptide Y fragment 27-36, rat is neurotransmitter.