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

C32H30N4O6 — CID 10076650

IUPAC(2S)-2-[[(2R,5R,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-phenylpropanoic acid
SMILESO=C(N[C@@H]1C[C@H]2c3[nH]c4ccccc4c3C[C@H](C(=O)N[C@@H](Cc3ccccc3)C(=O)O)N2C1=O)OCc1ccccc1
InChIInChI=1S/C32H30N4O6/c37-29(34-25(31(39)40)15-19-9-3-1-4-10-19)27-16-22-21-13-7-8-14-23(21)33-28(22)26-17-24(30(38)36(26)27)35-32(41)42-18-20-11-5-2-6-12-20/h1-14,24-27,33H,15-18H2,(H,34,37)(H,35,41)(H,39,40)/t24-,25+,26+,27-/m1/s1
InChIKeyFORCEXNNBSDSEI-LGTXBLIGSA-N
MW566.61 g/mol
LogP3.47
Rot. Bonds8

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

(2S)-2-[[(2R,5R,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 10076650) has the molecular formula C32H30N4O6 and a molecular weight of 566.61 g/mol. Its IUPAC name is (2S)-2-[[(2R,5R,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R,5R,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID10076650
Molecular FormulaC32H30N4O6
Molecular Weight566.61 g/mol
Exact Mass566.22
IUPAC Name(2S)-2-[[(2R,5R,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-phenylpropanoic acid
SMILESO=C(N[C@@H]1C[C@H]2c3[nH]c4ccccc4c3C[C@H](C(=O)N[C@@H](Cc3ccccc3)C(=O)O)N2C1=O)OCc1ccccc1
InChIInChI=1S/C32H30N4O6/c37-29(34-25(31(39)40)15-19-9-3-1-4-10-19)27-16-22-21-13-7-8-14-23(21)33-28(22)26-17-24(30(38)36(26)27)35-32(41)42-18-20-11-5-2-6-12-20/h1-14,24-27,33H,15-18H2,(H,34,37)(H,35,41)(H,39,40)/t24-,25+,26+,27-/m1/s1
InChIKeyFORCEXNNBSDSEI-LGTXBLIGSA-N
XLogP3.47
TPSA140.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.61
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R,5R,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2R,5R,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-phenylpropanoic acid (CID 10076650) is (2S)-2-[[(2R,5R,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2R,5R,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2R,5R,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-phenylpropanoic acid is O=C(N[C@@H]1C[C@H]2c3[nH]c4ccccc4c3C[C@H](C(=O)N[C@@H](Cc3ccccc3)C(=O)O)N2C1=O)OCc1ccccc1.
What is the InChIKey of (2S)-2-[[(2R,5R,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is FORCEXNNBSDSEI-LGTXBLIGSA-N. The full InChI is InChI=1S/C32H30N4O6/c37-29(34-25(31(39)40)15-19-9-3-1-4-10-19)27-16-22-21-13-7-8-14-23(21)33-28(22)26-17-24(30(38)36(26)27)35-32(41)42-18-20-11-5-2-6-12-20/h1-14,24-27,33H,15-18H2,(H,34,37)(H,35,41)(H,39,40)/t24-,25+,26+,27-/m1/s1.
What are the key properties of (2S)-2-[[(2R,5R,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2R,5R,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 566.61 g/mol, XLogP of 3.47, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R,5R,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 10076650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).