2-[2-(2-amino-3-hydroxypropanamido)acetamido]-N-[1-({1-[(5-carbamimidamido-1-{2-[(1-{[({4-carbamimidamido-1-[(1-carbamoyl-2-phenylethyl)carbamoyl]butyl}carbamoyl)methyl]carbamoyl}-3-carbamoylpropyl)carbamoyl]pyrrolidin-1-yl}-1-oxopentan-2-yl)carbamoyl]-2-(1H-indol-3-yl)ethyl}carbamoyl)-2-hydroxyethyl]pentanediamide

• ChemBase ID: 131924
• Molecular Formular: C57H85N21O15
• Molecular Mass: 1304.4165
• Monoisotopic Mass: 1303.65340113
• SMILES: c1ccc(cc1)CC(C(=O)N)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)C(CCC(=O)N)NC(=O)C1CCCN1C(=O)C(CCCNC(=N)N)NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(CO)NC(=O)C(CCC(=O)N)NC(=O)CNC(=O)C(CO)N
• Canonical SMILES: OCC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N)Cc1ccccc1)CCCNC(=N)N)CCC(=O)N)CCCNC(=N)N)Cc1c[nH]c2c1cccc2)NC(=O)C(NC(=O)CNC(=O)C(CO)N)CCC(=O)N
• InChI: InChI=1S/C57H85N21O15/c58-33(28-79)48(86)69-26-45(83)72-37(17-19-44(60)82)51(89)77-41(29-80)53(91)76-40(24-31-25-68-34-12-5-4-11-32(31)34)52(90)74-38(14-7-21-67-57(64)65)55(93)78-22-8-15-42(78)54(92)73-36(16-18-43(59)81)49(87)70-27-46(84)71-35(13-6-20-66-56(62)63)50(88)75-39(47(61)85)23-30-9-2-1-3-10-30/h1-5,9-12,25,33,35-42,68,79-80H,6-8,13-24,26-29,58H2,(H2,59,81)(H2,60,82)(H2,61,85)(H,69,86)(H,70,87)(H,71,84)(H,72,83)(H,73,92)(H,74,90)(H,75,88)(H,76,91)(H,77,89)(H4,62,63,66)(H4,64,65,67)
• InChIKey: ISNCSKFMYLUXKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-amino-3-hydroxypropanamido)acetamido]-N-[1-({1-[(5-carbamimidamido-1-{2-[(1-{[({4-carbamimidamido-1-[(1-carbamoyl-2-phenylethyl)carbamoyl]butyl}carbamoyl)methyl]carbamoyl}-3-carbamoylpropyl)carbamoyl]pyrrolidin-1-yl}-1-oxopentan-2-yl)carbamoyl]-2-(1H-indol-3-yl)ethyl}carbamoyl)-2-hydroxyethyl]pentanediamide
• IUPAC Traditional name: 2-[2-(2-amino-3-hydroxypropanamido)acetamido]-N-[1-({1-[(5-carbamimidamido-1-{2-[(1-{[({4-carbamimidamido-1-[(1-carbamoyl-2-phenylethyl)carbamoyl]butyl}carbamoyl)methyl]carbamoyl}-3-carbamoylpropyl)carbamoyl]pyrrolidin-1-yl}-1-oxopentan-2-yl)carbamoyl]-2-(1H-indol-3-yl)ethyl}carbamoyl)-2-hydroxyethyl]pentanediamide
• Synonyms: Ser-Gly-Gln-Ser-Trp-Arg-Pro-Gln-Gly-Arg-Phe-NH2

Database IDs

• CAS Number: 127122-98-9
• MDL Number: MFCD00080357
• PubChem SID: 162226201; 24899799
• PubChem CID: 25081048

CALCULATED PROPERTIES

• H Acceptors: 22
• H Donor: 22
• LogD (pH = 5.5): -17.279325
• LogD (pH = 7.4): -15.6403265
• Log P: -11.058339
• Molar Refractivity: 349.4835 cm^3
• Polarizability: 128.47543 Å^3
• Polar Surface Area: 617.55 Å^2
• Rotatable Bonds: 40
• Lipinski's Rule of Five: false
• Acid pKa: 12.097194

PROPERTIES

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: ≥97% (HPLC)

DETAILS

Sigma Aldrich - S8540

Biochem/physiol Actions
Cardioexcitatory peptide from the African giant snail