methyl (2S)-2-[[(2S,5S,11bR)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-phenylpropanoate

C33H32N4O6 — CID 10769565

IUPACmethyl (2S)-2-[[(2S,5S,11bR)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2C[C@H](NC(=O)OCc3ccccc3)C(=O)N21
InChIInChI=1S/C33H32N4O6/c1-42-32(40)26(16-20-10-4-2-5-11-20)35-30(38)28-17-23-22-14-8-9-15-24(22)34-29(23)27-18-25(31(39)37(27)28)36-33(41)43-19-21-12-6-3-7-13-21/h2-15,25-28,34H,16-19H2,1H3,(H,35,38)(H,36,41)/t25-,26-,27+,28-/m0/s1
InChIKeyCZJDJQPIKKCDGV-BPXGVECKSA-N
MW580.64 g/mol
LogP3.56
Rot. Bonds8

About methyl (2S)-2-[[(2S,5S,11bR)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[(2S,5S,11bR)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-phenylpropanoate (PubChem CID 10769565) has the molecular formula C33H32N4O6 and a molecular weight of 580.64 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S,5S,11bR)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S,5S,11bR)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-phenylpropanoate
PubChem CID10769565
Molecular FormulaC33H32N4O6
Molecular Weight580.64 g/mol
Exact Mass580.23
IUPAC Namemethyl (2S)-2-[[(2S,5S,11bR)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2C[C@H](NC(=O)OCc3ccccc3)C(=O)N21
InChIInChI=1S/C33H32N4O6/c1-42-32(40)26(16-20-10-4-2-5-11-20)35-30(38)28-17-23-22-14-8-9-15-24(22)34-29(23)27-18-25(31(39)37(27)28)36-33(41)43-19-21-12-6-3-7-13-21/h2-15,25-28,34H,16-19H2,1H3,(H,35,38)(H,36,41)/t25-,26-,27+,28-/m0/s1
InChIKeyCZJDJQPIKKCDGV-BPXGVECKSA-N
XLogP3.56
TPSA129.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.64
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[(2S,5S,11bR)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-phenylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S,5S,11bR)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[(2S,5S,11bR)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-phenylpropanoate (CID 10769565) is methyl (2S)-2-[[(2S,5S,11bR)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S,5S,11bR)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[(2S,5S,11bR)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2C[C@H](NC(=O)OCc3ccccc3)C(=O)N21.
What is the InChIKey of methyl (2S)-2-[[(2S,5S,11bR)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-phenylpropanoate?
The InChIKey is CZJDJQPIKKCDGV-BPXGVECKSA-N. The full InChI is InChI=1S/C33H32N4O6/c1-42-32(40)26(16-20-10-4-2-5-11-20)35-30(38)28-17-23-22-14-8-9-15-24(22)34-29(23)27-18-25(31(39)37(27)28)36-33(41)43-19-21-12-6-3-7-13-21/h2-15,25-28,34H,16-19H2,1H3,(H,35,38)(H,36,41)/t25-,26-,27+,28-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S,5S,11bR)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[(2S,5S,11bR)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-phenylpropanoate has a molecular weight of 580.64 g/mol, XLogP of 3.56, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S,5S,11bR)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 10769565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).