(4S,7S,12bR)-7-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid

C27H32N2O5 — CID 5489409

IUPAC(4S,7S,12bR)-7-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid
SMILESCCOC(=O)[C@H](CCc1ccccc1)N[C@H]1Cc2ccccc2[C@H]2CCC[C@@H](C(=O)O)N2C1=O
InChIInChI=1S/C27H32N2O5/c1-2-34-27(33)21(16-15-18-9-4-3-5-10-18)28-22-17-19-11-6-7-12-20(19)23-13-8-14-24(26(31)32)29(23)25(22)30/h3-7,9-12,21-24,28H,2,8,13-17H2,1H3,(H,31,32)/t21-,22-,23+,24-/m0/s1
InChIKeyDWLMFLPIKHXXIA-XQUALCHDSA-N
MW464.56 g/mol
LogP3.27
Rot. Bonds8

About (4S,7S,12bR)-7-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid

(4S,7S,12bR)-7-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid (PubChem CID 5489409) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is (4S,7S,12bR)-7-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid.

Molecular Properties

Compound Name(4S,7S,12bR)-7-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid
PubChem CID5489409
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Name(4S,7S,12bR)-7-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid
SMILESCCOC(=O)[C@H](CCc1ccccc1)N[C@H]1Cc2ccccc2[C@H]2CCC[C@@H](C(=O)O)N2C1=O
InChIInChI=1S/C27H32N2O5/c1-2-34-27(33)21(16-15-18-9-4-3-5-10-18)28-22-17-19-11-6-7-12-20(19)23-13-8-14-24(26(31)32)29(23)25(22)30/h3-7,9-12,21-24,28H,2,8,13-17H2,1H3,(H,31,32)/t21-,22-,23+,24-/m0/s1
InChIKeyDWLMFLPIKHXXIA-XQUALCHDSA-N
XLogP3.27
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4S,7S,12bR)-7-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,7S,12bR)-7-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid?
The IUPAC name of (4S,7S,12bR)-7-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid (CID 5489409) is (4S,7S,12bR)-7-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid.
What is the SMILES notation for (4S,7S,12bR)-7-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid?
The canonical SMILES for (4S,7S,12bR)-7-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid is CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1Cc2ccccc2[C@H]2CCC[C@@H](C(=O)O)N2C1=O.
What is the InChIKey of (4S,7S,12bR)-7-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid?
The InChIKey is DWLMFLPIKHXXIA-XQUALCHDSA-N. The full InChI is InChI=1S/C27H32N2O5/c1-2-34-27(33)21(16-15-18-9-4-3-5-10-18)28-22-17-19-11-6-7-12-20(19)23-13-8-14-24(26(31)32)29(23)25(22)30/h3-7,9-12,21-24,28H,2,8,13-17H2,1H3,(H,31,32)/t21-,22-,23+,24-/m0/s1.
What are the key properties of (4S,7S,12bR)-7-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid?
(4S,7S,12bR)-7-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid has a molecular weight of 464.56 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S,12bR)-7-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid is sourced from PubChem (CID 5489409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).