ethyl (2S)-2-[[(2S)-1-[(2S,3aS,7aS)-2-phenylmethoxycarbonyloxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate

C31H40N2O6 — CID 70424462

IUPACethyl (2S)-2-[[(2S)-1-[(2S,3aS,7aS)-2-phenylmethoxycarbonyloxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
SMILESCCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@@H](OC(=O)OCc2ccccc2)C[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C31H40N2O6/c1-3-37-30(35)26(19-18-23-12-6-4-7-13-23)32-22(2)29(34)33-27-17-11-10-16-25(27)20-28(33)39-31(36)38-21-24-14-8-5-9-15-24/h4-9,12-15,22,25-28,32H,3,10-11,16-21H2,1-2H3/t22-,25-,26-,27-,28-/m0/s1
InChIKeyPJENJJRCTOPPNK-COCCXFIDSA-N
MW536.67 g/mol
LogP5.00
Rot. Bonds11

About ethyl (2S)-2-[[(2S)-1-[(2S,3aS,7aS)-2-phenylmethoxycarbonyloxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate

ethyl (2S)-2-[[(2S)-1-[(2S,3aS,7aS)-2-phenylmethoxycarbonyloxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate (PubChem CID 70424462) has the molecular formula C31H40N2O6 and a molecular weight of 536.67 g/mol. Its IUPAC name is ethyl (2S)-2-[[(2S)-1-[(2S,3aS,7aS)-2-phenylmethoxycarbonyloxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(2S)-1-[(2S,3aS,7aS)-2-phenylmethoxycarbonyloxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
PubChem CID70424462
Molecular FormulaC31H40N2O6
Molecular Weight536.67 g/mol
Exact Mass536.29
IUPAC Nameethyl (2S)-2-[[(2S)-1-[(2S,3aS,7aS)-2-phenylmethoxycarbonyloxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
SMILESCCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@@H](OC(=O)OCc2ccccc2)C[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C31H40N2O6/c1-3-37-30(35)26(19-18-23-12-6-4-7-13-23)32-22(2)29(34)33-27-17-11-10-16-25(27)20-28(33)39-31(36)38-21-24-14-8-5-9-15-24/h4-9,12-15,22,25-28,32H,3,10-11,16-21H2,1-2H3/t22-,25-,26-,27-,28-/m0/s1
InChIKeyPJENJJRCTOPPNK-COCCXFIDSA-N
XLogP5.00
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.67
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl (2S)-2-[[(2S)-1-[(2S,3aS,7aS)-2-phenylmethoxycarbonyloxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (2R,3aS,7aR)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 59762643
(2S,3aR,7aR)-1-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 67884906
ethyl (2S)-2-[[(2R)-1-[(2S)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 155537839
(3aS,6aS)-1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 143503816
(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 67187551
ethyl (2S)-2-[[(2S)-1-[2-(2-methoxy-2-oxoethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 70323782
1,3-dihydroxypropan-2-yl (2S)-2-[[(2S)-1-[(2S,3aR,7aS)-2-carboxyoxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 70398053
benzyl (2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-(2,3,4,5,6-pentadeuteriophenyl)butan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate
CID 45039164
ethyl 2-[[(2S)-1-oxo-1-(3-phenylmethoxycarbonyloxythiomorpholin-4-yl)propan-2-yl]amino]-4-phenylbutanoate
CID 70458674
(2S,3aR,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 69244312
(2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid;2-[bis(2-hydroxyethyl)amino]ethanol
CID 24954764
benzyl (2R,3aR,7aR)-1-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-2-carboxylate
CID 99867085

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(2S)-1-[(2S,3aS,7aS)-2-phenylmethoxycarbonyloxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate?
The IUPAC name of ethyl (2S)-2-[[(2S)-1-[(2S,3aS,7aS)-2-phenylmethoxycarbonyloxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate (CID 70424462) is ethyl (2S)-2-[[(2S)-1-[(2S,3aS,7aS)-2-phenylmethoxycarbonyloxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate.
What is the SMILES notation for ethyl (2S)-2-[[(2S)-1-[(2S,3aS,7aS)-2-phenylmethoxycarbonyloxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate?
The canonical SMILES for ethyl (2S)-2-[[(2S)-1-[(2S,3aS,7aS)-2-phenylmethoxycarbonyloxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate is CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@@H](OC(=O)OCc2ccccc2)C[C@@H]2CCCC[C@@H]21.
What is the InChIKey of ethyl (2S)-2-[[(2S)-1-[(2S,3aS,7aS)-2-phenylmethoxycarbonyloxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate?
The InChIKey is PJENJJRCTOPPNK-COCCXFIDSA-N. The full InChI is InChI=1S/C31H40N2O6/c1-3-37-30(35)26(19-18-23-12-6-4-7-13-23)32-22(2)29(34)33-27-17-11-10-16-25(27)20-28(33)39-31(36)38-21-24-14-8-5-9-15-24/h4-9,12-15,22,25-28,32H,3,10-11,16-21H2,1-2H3/t22-,25-,26-,27-,28-/m0/s1.
What are the key properties of ethyl (2S)-2-[[(2S)-1-[(2S,3aS,7aS)-2-phenylmethoxycarbonyloxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate?
ethyl (2S)-2-[[(2S)-1-[(2S,3aS,7aS)-2-phenylmethoxycarbonyloxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate has a molecular weight of 536.67 g/mol, XLogP of 5.00, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(2S)-1-[(2S,3aS,7aS)-2-phenylmethoxycarbonyloxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate is sourced from PubChem (CID 70424462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).