ethyl (2S)-2-[[(2S)-2-[[2-[(3-chlorophenyl)methyl]cyclopentyl]oxycarbonylamino]-3-phenylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate

C31H38ClN3O6 — CID 167435601

IUPACethyl (2S)-2-[[(2S)-2-[[2-[(3-chlorophenyl)methyl]cyclopentyl]oxycarbonylamino]-3-phenylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
SMILESCCOC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC1CCCC1Cc1cccc(Cl)c1
InChIInChI=1S/C31H38ClN3O6/c1-2-40-30(38)26(19-23-14-15-33-28(23)36)34-29(37)25(18-20-8-4-3-5-9-20)35-31(39)41-27-13-7-11-22(27)16-21-10-6-12-24(32)17-21/h3-6,8-10,12,17,22-23,25-27H,2,7,11,13-16,18-19H2,1H3,(H,33,36)(H,34,37)(H,35,39)/t22?,23-,25-,26-,27?/m0/s1
InChIKeyWKVVBWUMUZJPCA-WCHRPKAPSA-N
MW584.11 g/mol
LogP3.96
Rot. Bonds12

About ethyl (2S)-2-[[(2S)-2-[[2-[(3-chlorophenyl)methyl]cyclopentyl]oxycarbonylamino]-3-phenylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate

ethyl (2S)-2-[[(2S)-2-[[2-[(3-chlorophenyl)methyl]cyclopentyl]oxycarbonylamino]-3-phenylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate (PubChem CID 167435601) has the molecular formula C31H38ClN3O6 and a molecular weight of 584.11 g/mol. Its IUPAC name is ethyl (2S)-2-[[(2S)-2-[[2-[(3-chlorophenyl)methyl]cyclopentyl]oxycarbonylamino]-3-phenylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(2S)-2-[[2-[(3-chlorophenyl)methyl]cyclopentyl]oxycarbonylamino]-3-phenylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
PubChem CID167435601
Molecular FormulaC31H38ClN3O6
Molecular Weight584.11 g/mol
Exact Mass583.24
IUPAC Nameethyl (2S)-2-[[(2S)-2-[[2-[(3-chlorophenyl)methyl]cyclopentyl]oxycarbonylamino]-3-phenylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
SMILESCCOC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC1CCCC1Cc1cccc(Cl)c1
InChIInChI=1S/C31H38ClN3O6/c1-2-40-30(38)26(19-23-14-15-33-28(23)36)34-29(37)25(18-20-8-4-3-5-9-20)35-31(39)41-27-13-7-11-22(27)16-21-10-6-12-24(32)17-21/h3-6,8-10,12,17,22-23,25-27H,2,7,11,13-16,18-19H2,1H3,(H,33,36)(H,34,37)(H,35,39)/t22?,23-,25-,26-,27?/m0/s1
InChIKeyWKVVBWUMUZJPCA-WCHRPKAPSA-N
XLogP3.96
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.11
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl (2S)-2-[[(2S)-2-[[2-[(3-chlorophenyl)methyl]cyclopentyl]oxycarbonylamino]-3-phenylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate with MolForge

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Related Compounds

[2-[(3-chlorophenyl)methyl]cyclopentyl] N-[1-[[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 175389055
methyl (2S)-2-[[(2S)-2-[(2-benzylcyclopentyl)oxycarbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 156883491
(2-benzylcyclopentyl) N-[1-[[4-amino-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 175379899
methyl 2-[[(2S)-2-[[2-[(3-chlorophenyl)methyl]cyclopentyl]oxycarbonylamino]-3-cyclohexylpropanoyl]amino]-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)propanoate
CID 156883607
methyl (2S)-2-[[(2S)-2-[[2-(3-chlorophenyl)-1-phenylethoxy]carbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 156884315
methyl (2S)-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[[(2S)-3-phenyl-2-(3-phenylpropoxycarbonylamino)propanoyl]amino]propanoate
CID 167455829
methyl (2S)-2-[[(2S)-2-[[2-(3-chlorophenyl)-1-phenylethoxy]carbonylamino]-3-cyclohexylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 156884137
methyl (2S)-2-[[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoro-1-phenylethoxy]carbonylamino]-3-phenylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 167455386
methyl (2S)-2-[[(2S)-2-[[1-(3-chlorophenyl)-1,1-difluoro-3-methylbutan-2-yl]oxycarbonylamino]-3-phenylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 167455735
[2-[(3-chlorophenyl)methyl]cyclopentyl] N-[(2S)-3-cyclohexyl-1-[[1-hydroxy-3-(2-oxo-1-azaspiro[4.4]nonan-3-yl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 156884159
[1-[(3-chlorophenyl)methyl]cyclopropyl] N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 156884542
ethyl (E,4S)-4-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 137348351

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(2S)-2-[[2-[(3-chlorophenyl)methyl]cyclopentyl]oxycarbonylamino]-3-phenylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate?
The IUPAC name of ethyl (2S)-2-[[(2S)-2-[[2-[(3-chlorophenyl)methyl]cyclopentyl]oxycarbonylamino]-3-phenylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate (CID 167435601) is ethyl (2S)-2-[[(2S)-2-[[2-[(3-chlorophenyl)methyl]cyclopentyl]oxycarbonylamino]-3-phenylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate.
What is the SMILES notation for ethyl (2S)-2-[[(2S)-2-[[2-[(3-chlorophenyl)methyl]cyclopentyl]oxycarbonylamino]-3-phenylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate?
The canonical SMILES for ethyl (2S)-2-[[(2S)-2-[[2-[(3-chlorophenyl)methyl]cyclopentyl]oxycarbonylamino]-3-phenylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate is CCOC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC1CCCC1Cc1cccc(Cl)c1.
What is the InChIKey of ethyl (2S)-2-[[(2S)-2-[[2-[(3-chlorophenyl)methyl]cyclopentyl]oxycarbonylamino]-3-phenylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate?
The InChIKey is WKVVBWUMUZJPCA-WCHRPKAPSA-N. The full InChI is InChI=1S/C31H38ClN3O6/c1-2-40-30(38)26(19-23-14-15-33-28(23)36)34-29(37)25(18-20-8-4-3-5-9-20)35-31(39)41-27-13-7-11-22(27)16-21-10-6-12-24(32)17-21/h3-6,8-10,12,17,22-23,25-27H,2,7,11,13-16,18-19H2,1H3,(H,33,36)(H,34,37)(H,35,39)/t22?,23-,25-,26-,27?/m0/s1.
What are the key properties of ethyl (2S)-2-[[(2S)-2-[[2-[(3-chlorophenyl)methyl]cyclopentyl]oxycarbonylamino]-3-phenylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate?
ethyl (2S)-2-[[(2S)-2-[[2-[(3-chlorophenyl)methyl]cyclopentyl]oxycarbonylamino]-3-phenylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate has a molecular weight of 584.11 g/mol, XLogP of 3.96, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(2S)-2-[[2-[(3-chlorophenyl)methyl]cyclopentyl]oxycarbonylamino]-3-phenylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate is sourced from PubChem (CID 167435601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).