(3S)-3-[[(2S,5S,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-4-phenylbutanoic acid

C33H32N4O6 — CID 10008405

IUPAC(3S)-3-[[(2S,5S,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-4-phenylbutanoic acid
SMILESO=C(O)C[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2C[C@H](NC(=O)OCc3ccccc3)C(=O)N12
InChIInChI=1S/C33H32N4O6/c38-29(39)16-22(15-20-9-3-1-4-10-20)34-31(40)28-17-24-23-13-7-8-14-25(23)35-30(24)27-18-26(32(41)37(27)28)36-33(42)43-19-21-11-5-2-6-12-21/h1-14,22,26-28,35H,15-19H2,(H,34,40)(H,36,42)(H,38,39)/t22-,26-,27-,28-/m0/s1
InChIKeyPCHYMTHJLQQDLT-ACNFANBVSA-N
MW580.64 g/mol
LogP3.86
Rot. Bonds9

About (3S)-3-[[(2S,5S,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-4-phenylbutanoic acid

(3S)-3-[[(2S,5S,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-4-phenylbutanoic acid (PubChem CID 10008405) has the molecular formula C33H32N4O6 and a molecular weight of 580.64 g/mol. Its IUPAC name is (3S)-3-[[(2S,5S,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S,5S,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-4-phenylbutanoic acid
PubChem CID10008405
Molecular FormulaC33H32N4O6
Molecular Weight580.64 g/mol
Exact Mass580.23
IUPAC Name(3S)-3-[[(2S,5S,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-4-phenylbutanoic acid
SMILESO=C(O)C[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2C[C@H](NC(=O)OCc3ccccc3)C(=O)N12
InChIInChI=1S/C33H32N4O6/c38-29(39)16-22(15-20-9-3-1-4-10-20)34-31(40)28-17-24-23-13-7-8-14-25(23)35-30(24)27-18-26(32(41)37(27)28)36-33(42)43-19-21-11-5-2-6-12-21/h1-14,22,26-28,35H,15-19H2,(H,34,40)(H,36,42)(H,38,39)/t22-,26-,27-,28-/m0/s1
InChIKeyPCHYMTHJLQQDLT-ACNFANBVSA-N
XLogP3.86
TPSA140.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.64
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S)-3-[[(2S,5S,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-4-phenylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S,5S,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-4-phenylbutanoic acid?
The IUPAC name of (3S)-3-[[(2S,5S,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-4-phenylbutanoic acid (CID 10008405) is (3S)-3-[[(2S,5S,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-4-phenylbutanoic acid.
What is the SMILES notation for (3S)-3-[[(2S,5S,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-4-phenylbutanoic acid?
The canonical SMILES for (3S)-3-[[(2S,5S,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-4-phenylbutanoic acid is O=C(O)C[C@H](Cc1ccccc1)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-[[(2S,5S,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-4-phenylbutanoic acid?
The InChIKey is PCHYMTHJLQQDLT-ACNFANBVSA-N. The full InChI is InChI=1S/C33H32N4O6/c38-29(39)16-22(15-20-9-3-1-4-10-20)34-31(40)28-17-24-23-13-7-8-14-25(23)35-30(24)27-18-26(32(41)37(27)28)36-33(42)43-19-21-11-5-2-6-12-21/h1-14,22,26-28,35H,15-19H2,(H,34,40)(H,36,42)(H,38,39)/t22-,26-,27-,28-/m0/s1.
What are the key properties of (3S)-3-[[(2S,5S,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-4-phenylbutanoic acid?
(3S)-3-[[(2S,5S,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-4-phenylbutanoic acid has a molecular weight of 580.64 g/mol, XLogP of 3.86, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S,5S,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 10008405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).