2-[2-(2-{6-amino-2-[6-amino-2-(3-methyl-2-{2-[4-(methylsulfanyl)-2-[(5-oxopyrrolidin-2-yl)formamido]butanamido]propanamido}butanamido)hexanamido]hexanamido}-3-(4-hydroxyphenyl)propanamido)-4-methylpentanamido]-N-(1-{[1-({1-[(1-carbamoyl-2-hydroxypropyl)carbamoyl]-3-methylbutyl}carbamoyl)-2-methylpropyl]carbamoyl}-2-hydroxyethyl)butanediamide

• ChemBase ID: 134367
• Molecular Formular: C67H113N17O18S
• Molecular Mass: 1476.78222
• Monoisotopic Mass: 1475.81702086
• SMILES: CC(C)CC(C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(C)O)C(=O)N)NC(=O)C(Cc1ccc(cc1)O)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CCSC)NC(=O)C1CCC(=O)N1
• Canonical SMILES: NCCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)C(O)C)CC(C)C)C(C)C)CO)CC(=O)N)CC(C)C)Cc1ccc(cc1)O)NC(=O)C(NC(=O)C(C(C)C)NC(=O)C(NC(=O)C(NC(=O)C1CCC(=O)N1)CCSC)C)CCCCN
• InChI: InChI=1S/C67H113N17O18S/c1-33(2)28-45(61(96)79-48(31-50(70)88)63(98)81-49(32-85)65(100)83-53(36(7)8)67(102)80-46(29-34(3)4)64(99)84-54(38(10)86)55(71)90)77-62(97)47(30-39-18-20-40(87)21-19-39)78-59(94)41(16-12-14-25-68)74-58(93)42(17-13-15-26-69)76-66(101)52(35(5)6)82-56(91)37(9)72-57(92)44(24-27-103-11)75-60(95)43-22-23-51(89)73-43/h18-21,33-38,41-49,52-54,85-87H,12-17,22-32,68-69H2,1-11H3,(H2,70,88)(H2,71,90)(H,72,92)(H,73,89)(H,74,93)(H,75,95)(H,76,101)(H,77,97)(H,78,94)(H,79,96)(H,80,102)(H,81,98)(H,82,91)(H,83,100)(H,84,99)
• InChIKey: AHQRVCDJIDPDFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-{6-amino-2-[6-amino-2-(3-methyl-2-{2-[4-(methylsulfanyl)-2-[(5-oxopyrrolidin-2-yl)formamido]butanamido]propanamido}butanamido)hexanamido]hexanamido}-3-(4-hydroxyphenyl)propanamido)-4-methylpentanamido]-N-(1-{[1-({1-[(1-carbamoyl-2-hydroxypropyl)carbamoyl]-3-methylbutyl}carbamoyl)-2-methylpropyl]carbamoyl}-2-hydroxyethyl)butanediamide
• IUPAC Traditional name: 2-[2-(2-{6-amino-2-[6-amino-2-(3-methyl-2-{2-[4-(methylsulfanyl)-2-[(5-oxopyrrolidin-2-yl)formamido]butanamido]propanamido}butanamido)hexanamido]hexanamido}-3-(4-hydroxyphenyl)propanamido)-4-methylpentanamido]-N-(1-{[1-({1-[(1-carbamoyl-2-hydroxypropyl)carbamoyl]-3-methylbutyl}carbamoyl)-2-methylpropyl]carbamoyl}-2-hydroxyethyl)butanediamide
• Synonyms: [pGlu16]-VIP 16-28; [pGlu16]-Vasoactive Intestinal Peptide Fragment 16-28 Chicken

Database IDs

• CAS Number: 73073-47-9
• MDL Number: MFCD00133972
• PubChem SID: 162228643; 24900700
• PubChem CID: 16220088

CALCULATED PROPERTIES

• Acid pKa: 9.350745
• H Acceptors: 20
• H Donor: 20
• LogD (pH = 5.5): -11.280158
• LogD (pH = 7.4): -10.253687
• Log P: -6.384665
• Molar Refractivity: 376.494 cm^3
• Polarizability: 148.42314 Å^3
• Polar Surface Area: 577.21 Å^2
• Rotatable Bonds: 48
• Lipinski's Rule of Five: false

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

Product Information

• Purity: ≥97% (HPLC)

DETAILS

Sigma Aldrich - V0879

Amino Acid Sequence
Glp-Met-Ala-Val-Lys-Lys-Tyr-Leu-Asn-Ser-Val-Leu-Thr-NH2