(3S)-3-[[(2R,5R,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-7-[(2-methylphenyl)carbamoylamino]heptanoic acid

C38H42N6O7 — CID 10009894

IUPAC(3S)-3-[[(2R,5R,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-7-[(2-methylphenyl)carbamoylamino]heptanoic acid
SMILESCc1ccccc1NC(=O)NCCCC[C@@H](CC(=O)O)NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H]2C[C@@H](NC(=O)OCc3ccccc3)C(=O)N12
InChIInChI=1S/C38H42N6O7/c1-23-11-5-7-16-28(23)42-37(49)39-18-10-9-14-25(19-33(45)46)40-35(47)32-20-27-26-15-6-8-17-29(26)41-34(27)31-21-30(36(48)44(31)32)43-38(50)51-22-24-12-3-2-4-13-24/h2-8,11-13,15-17,25,30-32,41H,9-10,14,18-22H2,1H3,(H,40,47)(H,43,50)(H,45,46)(H2,39,42,49)/t25-,30+,31-,32+/m0/s1
InChIKeyDRQVDSCOJCYNGL-QGWJVEIISA-N
MW694.79 g/mol
LogP4.92
Rot. Bonds13

About (3S)-3-[[(2R,5R,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-7-[(2-methylphenyl)carbamoylamino]heptanoic acid

(3S)-3-[[(2R,5R,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-7-[(2-methylphenyl)carbamoylamino]heptanoic acid (PubChem CID 10009894) has the molecular formula C38H42N6O7 and a molecular weight of 694.79 g/mol. Its IUPAC name is (3S)-3-[[(2R,5R,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-7-[(2-methylphenyl)carbamoylamino]heptanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2R,5R,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-7-[(2-methylphenyl)carbamoylamino]heptanoic acid
PubChem CID10009894
Molecular FormulaC38H42N6O7
Molecular Weight694.79 g/mol
Exact Mass694.31
IUPAC Name(3S)-3-[[(2R,5R,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-7-[(2-methylphenyl)carbamoylamino]heptanoic acid
SMILESCc1ccccc1NC(=O)NCCCC[C@@H](CC(=O)O)NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H]2C[C@@H](NC(=O)OCc3ccccc3)C(=O)N12
InChIInChI=1S/C38H42N6O7/c1-23-11-5-7-16-28(23)42-37(49)39-18-10-9-14-25(19-33(45)46)40-35(47)32-20-27-26-15-6-8-17-29(26)41-34(27)31-21-30(36(48)44(31)32)43-38(50)51-22-24-12-3-2-4-13-24/h2-8,11-13,15-17,25,30-32,41H,9-10,14,18-22H2,1H3,(H,40,47)(H,43,50)(H,45,46)(H2,39,42,49)/t25-,30+,31-,32+/m0/s1
InChIKeyDRQVDSCOJCYNGL-QGWJVEIISA-N
XLogP4.92
TPSA181.96 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.79
LogP ≤ 54.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3S)-3-[[(2R,5R,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-7-[(2-methylphenyl)carbamoylamino]heptanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2R,5R,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-7-[(2-methylphenyl)carbamoylamino]heptanoic acid?
The IUPAC name of (3S)-3-[[(2R,5R,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-7-[(2-methylphenyl)carbamoylamino]heptanoic acid (CID 10009894) is (3S)-3-[[(2R,5R,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-7-[(2-methylphenyl)carbamoylamino]heptanoic acid.
What is the SMILES notation for (3S)-3-[[(2R,5R,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-7-[(2-methylphenyl)carbamoylamino]heptanoic acid?
The canonical SMILES for (3S)-3-[[(2R,5R,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-7-[(2-methylphenyl)carbamoylamino]heptanoic acid is Cc1ccccc1NC(=O)NCCCC[C@@H](CC(=O)O)NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H]2C[C@@H](NC(=O)OCc3ccccc3)C(=O)N12.
What is the InChIKey of (3S)-3-[[(2R,5R,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-7-[(2-methylphenyl)carbamoylamino]heptanoic acid?
The InChIKey is DRQVDSCOJCYNGL-QGWJVEIISA-N. The full InChI is InChI=1S/C38H42N6O7/c1-23-11-5-7-16-28(23)42-37(49)39-18-10-9-14-25(19-33(45)46)40-35(47)32-20-27-26-15-6-8-17-29(26)41-34(27)31-21-30(36(48)44(31)32)43-38(50)51-22-24-12-3-2-4-13-24/h2-8,11-13,15-17,25,30-32,41H,9-10,14,18-22H2,1H3,(H,40,47)(H,43,50)(H,45,46)(H2,39,42,49)/t25-,30+,31-,32+/m0/s1.
What are the key properties of (3S)-3-[[(2R,5R,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-7-[(2-methylphenyl)carbamoylamino]heptanoic acid?
(3S)-3-[[(2R,5R,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-7-[(2-methylphenyl)carbamoylamino]heptanoic acid has a molecular weight of 694.79 g/mol, XLogP of 4.92, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2R,5R,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-7-[(2-methylphenyl)carbamoylamino]heptanoic acid is sourced from PubChem (CID 10009894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).