(2R)-2-[(2S)-2-{3-[(2R)-2-[(2R)-2-[(2S)-2-[(azepane-1-carbonyl)amino]-4-methylpentanamido]-3-(1H-indol-3-yl)propanamido]propanamido]propanamido}-3-(4-hydroxyphenyl)propanamido]-3-phenylpropanoic acid

• ChemBase ID: 133948
• Molecular Formular: C48H62N8O9
• Molecular Mass: 895.05408
• Monoisotopic Mass: 894.4639756
• SMILES: C[C@H](C(=O)NCCC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)N[C@H](Cc1ccccc1)C(=O)O)NC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](CC(C)C)NC(=O)N1CCCCCC1
• Canonical SMILES: CC(C[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NCCC(=O)N[C@H](C(=O)N[C@@H](C(=O)O)Cc1ccccc1)Cc1ccc(cc1)O)C)Cc1c[nH]c2c1cccc2)NC(=O)N1CCCCCC1)C
• InChI: InChI=1S/C48H62N8O9/c1-30(2)25-38(55-48(65)56-23-11-4-5-12-24-56)45(61)53-40(28-34-29-50-37-16-10-9-15-36(34)37)44(60)51-31(3)43(59)49-22-21-42(58)52-39(26-33-17-19-35(57)20-18-33)46(62)54-41(47(63)64)27-32-13-7-6-8-14-32/h6-10,13-20,29-31,38-41,50,57H,4-5,11-12,21-28H2,1-3H3,(H,49,59)(H,51,60)(H,52,58)(H,53,61)(H,54,62)(H,55,65)(H,63,64)/t31-,38+,39+,40-,41-/m1/s1
• InChIKey: QVTBFVFPWXEIOX-VYAQOJDXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[(2S)-2-{3-[(2R)-2-[(2R)-2-[(2S)-2-[(azepane-1-carbonyl)amino]-4-methylpentanamido]-3-(1H-indol-3-yl)propanamido]propanamido]propanamido}-3-(4-hydroxyphenyl)propanamido]-3-phenylpropanoic acid
• IUPAC Traditional name: (2R)-2-[(2S)-2-{3-[(2R)-2-[(2R)-2-[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanamido]-3-(1H-indol-3-yl)propanamido]propanamido]propanamido}-3-(4-hydroxyphenyl)propanamido]-3-phenylpropanoic acid
• Synonyms: Hexamethyleneiminocarbonyl-Leu-D-Trp-D-Ala-β-Ala-Tyr-D-Phe; TTA-386

Database IDs

• CAS Number: 152847-08-0
• MDL Number: MFCD00922068
• PubChem SID: 162228225
• PubChem CID: 71308744

CALCULATED PROPERTIES

• Acid pKa: 3.8350258
• H Acceptors: 9
• H Donor: 9
• LogD (pH = 5.5): 1.9844
• LogD (pH = 7.4): 0.4034753
• Log P: 3.652816
• Molar Refractivity: 242.4447 cm^3
• Polarizability: 95.08975 Å^3
• Polar Surface Area: 251.16 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

DETAILS

Sigma Aldrich - T8677

Biochem/physiol Actions
An endothelin ETA receptor-selective antagonist to ET-1.
包装
Package size based on peptide content