methyl (3R)-3-[[(2R,5R,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-4-phenylbutanoate

C34H34N4O6 — CID 10603571

IUPACmethyl (3R)-3-[[(2R,5R,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-4-phenylbutanoate
SMILESCOC(=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/C34H34N4O6/c1-43-30(39)17-23(16-21-10-4-2-5-11-21)35-32(40)29-18-25-24-14-8-9-15-26(24)36-31(25)28-19-27(33(41)38(28)29)37-34(42)44-20-22-12-6-3-7-13-22/h2-15,23,27-29,36H,16-20H2,1H3,(H,35,40)(H,37,42)/t23-,27-,28+,29-/m1/s1
InChIKeyPTONYPXFMSECSH-HYJYBNJOSA-N
MW594.67 g/mol
LogP3.95
Rot. Bonds9

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

methyl (3R)-3-[[(2R,5R,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-4-phenylbutanoate (PubChem CID 10603571) has the molecular formula C34H34N4O6 and a molecular weight of 594.67 g/mol. Its IUPAC name is methyl (3R)-3-[[(2R,5R,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[[(2R,5R,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-4-phenylbutanoate
PubChem CID10603571
Molecular FormulaC34H34N4O6
Molecular Weight594.67 g/mol
Exact Mass594.25
IUPAC Namemethyl (3R)-3-[[(2R,5R,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-4-phenylbutanoate
SMILESCOC(=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/C34H34N4O6/c1-43-30(39)17-23(16-21-10-4-2-5-11-21)35-32(40)29-18-25-24-14-8-9-15-26(24)36-31(25)28-19-27(33(41)38(28)29)37-34(42)44-20-22-12-6-3-7-13-22/h2-15,23,27-29,36H,16-20H2,1H3,(H,35,40)(H,37,42)/t23-,27-,28+,29-/m1/s1
InChIKeyPTONYPXFMSECSH-HYJYBNJOSA-N
XLogP3.95
TPSA129.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.67
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[[(2R,5R,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-4-phenylbutanoate?
The IUPAC name of methyl (3R)-3-[[(2R,5R,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-4-phenylbutanoate (CID 10603571) is methyl (3R)-3-[[(2R,5R,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-4-phenylbutanoate.
What is the SMILES notation for methyl (3R)-3-[[(2R,5R,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-4-phenylbutanoate?
The canonical SMILES for methyl (3R)-3-[[(2R,5R,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-4-phenylbutanoate is COC(=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 methyl (3R)-3-[[(2R,5R,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-4-phenylbutanoate?
The InChIKey is PTONYPXFMSECSH-HYJYBNJOSA-N. The full InChI is InChI=1S/C34H34N4O6/c1-43-30(39)17-23(16-21-10-4-2-5-11-21)35-32(40)29-18-25-24-14-8-9-15-26(24)36-31(25)28-19-27(33(41)38(28)29)37-34(42)44-20-22-12-6-3-7-13-22/h2-15,23,27-29,36H,16-20H2,1H3,(H,35,40)(H,37,42)/t23-,27-,28+,29-/m1/s1.
What are the key properties of methyl (3R)-3-[[(2R,5R,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-4-phenylbutanoate?
methyl (3R)-3-[[(2R,5R,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-4-phenylbutanoate has a molecular weight of 594.67 g/mol, XLogP of 3.95, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[[(2R,5R,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-4-phenylbutanoate is sourced from PubChem (CID 10603571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).