(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-amino-3-carboxypropanamido]hexanamido]-3-phenylpropanamido]-3-methylbutanamido]-N-methylacetamido}-4-methylpentanamido]hexanoic acid

• ChemBase ID: 131824
• Molecular Formular: C39H64N8O10
• Molecular Mass: 804.97306
• Monoisotopic Mass: 804.47454029
• SMILES: CCCC[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)N(C)C(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)N
• Canonical SMILES: NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N([C@H](C(=O)N[C@H](C(=O)O)CCCC)CC(C)C)C)C(C)C)Cc1ccccc1)NC(=O)[C@H](CC(=O)O)N
• InChI: InChI=1S/C39H64N8O10/c1-7-8-16-28(39(56)57)44-37(54)30(19-23(2)3)47(6)31(48)22-42-38(55)33(24(4)5)46-36(53)29(20-25-14-10-9-11-15-25)45-35(52)27(17-12-13-18-40)43-34(51)26(41)21-32(49)50/h9-11,14-15,23-24,26-30,33H,7-8,12-13,16-22,40-41H2,1-6H3,(H,42,55)(H,43,51)(H,44,54)(H,45,52)(H,46,53)(H,49,50)(H,56,57)/t26-,27-,28-,29-,30-,33-/m0/s1
• InChIKey: PLJWDMCXCWRSKI-HLYNNXGTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-amino-3-carboxypropanamido]hexanamido]-3-phenylpropanamido]-3-methylbutanamido]-N-methylacetamido}-4-methylpentanamido]hexanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-amino-3-carboxypropanamido]hexanamido]-3-phenylpropanamido]-3-methylbutanamido]-N-methylacetamido}-4-methylpentanamido]hexanoic acid
• Synonyms: [Lys5, MeLeu9, Nle10]-α-Neurokinin Fragment 4-10

Database IDs

• MDL Number: MFCD00214634
• PubChem SID: 162226101
• PubChem CID: 71308478

CALCULATED PROPERTIES

• Acid pKa: 3.281743
• H Acceptors: 12
• H Donor: 9
• LogD (pH = 5.5): -4.2375197
• LogD (pH = 7.4): -4.2843947
• Log P: -4.2322745
• Molar Refractivity: 209.0463 cm^3
• Polarizability: 82.5755 Å^3
• Polar Surface Area: 292.45 Å^2
• Rotatable Bonds: 27
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Pharmacology Properties

• Gene Information: human ... TAC1(6863)

DETAILS

Sigma Aldrich - N145

Amino Acid Sequence
Asp-Lys-Phe-Val-Gly-(NMe-Leu)-Nle-NH
Biochem/physiol Actions
Potent NK-2 tachykinin receptor agonist.