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

C26H38N2O5 — CID 70323782

IUPACethyl (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
SMILESCCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(CC(=O)OC)CC2CCCCC21
InChIInChI=1S/C26H38N2O5/c1-4-33-26(31)22(15-14-19-10-6-5-7-11-19)27-18(2)25(30)28-21(17-24(29)32-3)16-20-12-8-9-13-23(20)28/h5-7,10-11,18,20-23,27H,4,8-9,12-17H2,1-3H3/t18-,20?,21?,22-,23?/m0/s1
InChIKeyGELBMPXUKBXKAB-IJUHMEGLSA-N
MW458.60 g/mol
LogP3.25
Rot. Bonds10

About 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

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 (PubChem CID 70323782) has the molecular formula C26H38N2O5 and a molecular weight of 458.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID70323782
Molecular FormulaC26H38N2O5
Molecular Weight458.60 g/mol
Exact Mass458.28
IUPAC Nameethyl (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
SMILESCCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(CC(=O)OC)CC2CCCCC21
InChIInChI=1S/C26H38N2O5/c1-4-33-26(31)22(15-14-19-10-6-5-7-11-19)27-18(2)25(30)28-21(17-24(29)32-3)16-20-12-8-9-13-23(20)28/h5-7,10-11,18,20-23,27H,4,8-9,12-17H2,1-3H3/t18-,20?,21?,22-,23?/m0/s1
InChIKeyGELBMPXUKBXKAB-IJUHMEGLSA-N
XLogP3.25
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
(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
(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
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,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-[(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
(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
(2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-4-(4-methoxyphenyl)-1-oxobutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 58153671
(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-octoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 14514561
ethyl (2S)-2-[[(2S)-1-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl)-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 90766489
(3S,4aS,8aS)-2-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid
CID 67826146

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(CC(=O)OC)CC2CCCCC21.
What is the InChIKey of 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?
The InChIKey is GELBMPXUKBXKAB-IJUHMEGLSA-N. The full InChI is InChI=1S/C26H38N2O5/c1-4-33-26(31)22(15-14-19-10-6-5-7-11-19)27-18(2)25(30)28-21(17-24(29)32-3)16-20-12-8-9-13-23(20)28/h5-7,10-11,18,20-23,27H,4,8-9,12-17H2,1-3H3/t18-,20?,21?,22-,23?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 458.60 g/mol, XLogP of 3.25, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70323782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).