[2-(3-chlorophenyl)-1-phenylethyl] N-[(2S)-1-[2-[(2S)-4-cyano-3-oxo-2-[[(3R)-2-oxopyrrolidin-3-yl]methyl]-4-(thiolan-1-ylidene)butyl]cyclopropyl]-3-cyclohexyl-1-oxopropan-2-yl]carbamate

C41H50ClN3O5S — CID 156883880

IUPAC[2-(3-chlorophenyl)-1-phenylethyl] N-[(2S)-1-[2-[(2S)-4-cyano-3-oxo-2-[[(3R)-2-oxopyrrolidin-3-yl]methyl]-4-(thiolan-1-ylidene)butyl]cyclopropyl]-3-cyclohexyl-1-oxopropan-2-yl]carbamate
SMILESN#CC(C(=O)[C@@H](CC1CC1C(=O)[C@H](CC1CCCCC1)NC(=O)OC(Cc1cccc(Cl)c1)c1ccccc1)C[C@@H]1CCNC1=O)=S1CCCC1
InChIInChI=1S/C41H50ClN3O5S/c42-33-15-9-12-28(20-33)22-36(29-13-5-2-6-14-29)50-41(49)45-35(21-27-10-3-1-4-11-27)39(47)34-25-31(34)24-32(23-30-16-17-44-40(30)48)38(46)37(26-43)51-18-7-8-19-51/h2,5-6,9,12-15,20,27,30-32,34-36H,1,3-4,7-8,10-11,16-19,21-25H2,(H,44,48)(H,45,49)/t30-,31?,32+,34?,35-,36?/m0/s1
InChIKeyCKXWRIAALUSOSP-AYNLMNTQSA-N
MW732.39 g/mol
LogP7.75
Rot. Bonds15

About [2-(3-chlorophenyl)-1-phenylethyl] N-[(2S)-1-[2-[(2S)-4-cyano-3-oxo-2-[[(3R)-2-oxopyrrolidin-3-yl]methyl]-4-(thiolan-1-ylidene)butyl]cyclopropyl]-3-cyclohexyl-1-oxopropan-2-yl]carbamate

[2-(3-chlorophenyl)-1-phenylethyl] N-[(2S)-1-[2-[(2S)-4-cyano-3-oxo-2-[[(3R)-2-oxopyrrolidin-3-yl]methyl]-4-(thiolan-1-ylidene)butyl]cyclopropyl]-3-cyclohexyl-1-oxopropan-2-yl]carbamate (PubChem CID 156883880) has the molecular formula C41H50ClN3O5S and a molecular weight of 732.39 g/mol. Its IUPAC name is [2-(3-chlorophenyl)-1-phenylethyl] N-[(2S)-1-[2-[(2S)-4-cyano-3-oxo-2-[[(3R)-2-oxopyrrolidin-3-yl]methyl]-4-(thiolan-1-ylidene)butyl]cyclopropyl]-3-cyclohexyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Name[2-(3-chlorophenyl)-1-phenylethyl] N-[(2S)-1-[2-[(2S)-4-cyano-3-oxo-2-[[(3R)-2-oxopyrrolidin-3-yl]methyl]-4-(thiolan-1-ylidene)butyl]cyclopropyl]-3-cyclohexyl-1-oxopropan-2-yl]carbamate
PubChem CID156883880
Molecular FormulaC41H50ClN3O5S
Molecular Weight732.39 g/mol
Exact Mass731.32
IUPAC Name[2-(3-chlorophenyl)-1-phenylethyl] N-[(2S)-1-[2-[(2S)-4-cyano-3-oxo-2-[[(3R)-2-oxopyrrolidin-3-yl]methyl]-4-(thiolan-1-ylidene)butyl]cyclopropyl]-3-cyclohexyl-1-oxopropan-2-yl]carbamate
SMILESN#CC(C(=O)[C@@H](CC1CC1C(=O)[C@H](CC1CCCCC1)NC(=O)OC(Cc1cccc(Cl)c1)c1ccccc1)C[C@@H]1CCNC1=O)=S1CCCC1
InChIInChI=1S/C41H50ClN3O5S/c42-33-15-9-12-28(20-33)22-36(29-13-5-2-6-14-29)50-41(49)45-35(21-27-10-3-1-4-11-27)39(47)34-25-31(34)24-32(23-30-16-17-44-40(30)48)38(46)37(26-43)51-18-7-8-19-51/h2,5-6,9,12-15,20,27,30-32,34-36H,1,3-4,7-8,10-11,16-19,21-25H2,(H,44,48)(H,45,49)/t30-,31?,32+,34?,35-,36?/m0/s1
InChIKeyCKXWRIAALUSOSP-AYNLMNTQSA-N
XLogP7.75
TPSA125.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.39
LogP ≤ 57.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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)-1-phenylethoxy]carbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 156884315
[2-(3-chlorophenyl)-1-phenylethyl] N-[1-[[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 167455444
(2S)-2-[[(2S)-3-cyclohexyl-2-(1,2-diphenylethoxycarbonylamino)propanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
CID 156884659
[2-(3-chlorophenyl)-2,2-difluoro-1-phenylethyl] N-[(2S)-3-cyclopentyl-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 167455617
[2-(3-chlorophenyl)-1-phenylethyl] N-[3-cyclohexyl-1-[[1-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 175379760
[2-(3-chlorophenyl)-1-phenylethyl] N-[3-cyclohexyl-1-[[4-(cyclopropylamino)-1-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-3,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 175380289
methyl (2S)-2-[[(2S)-3-cyclohexyl-2-[(2-methyl-1-phenylpropoxy)carbonylamino]propanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoate
CID 175379745
methyl (2S)-2-[[(2S)-2-[[1,2-bis(3-chlorophenyl)-2-methylpropoxy]carbonylamino]-3-cyclohexylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 156884301
(2-methyl-1-phenylpropyl) N-[1-[[4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate
CID 175380158
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
[1,2-bis(3-chlorophenyl)-2-methylpropyl] N-[3-cyclohexyl-1-oxo-1-[[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]propan-2-yl]carbamate
CID 167455843

Frequently Asked Questions

What is the IUPAC name of [2-(3-chlorophenyl)-1-phenylethyl] N-[(2S)-1-[2-[(2S)-4-cyano-3-oxo-2-[[(3R)-2-oxopyrrolidin-3-yl]methyl]-4-(thiolan-1-ylidene)butyl]cyclopropyl]-3-cyclohexyl-1-oxopropan-2-yl]carbamate?
The IUPAC name of [2-(3-chlorophenyl)-1-phenylethyl] N-[(2S)-1-[2-[(2S)-4-cyano-3-oxo-2-[[(3R)-2-oxopyrrolidin-3-yl]methyl]-4-(thiolan-1-ylidene)butyl]cyclopropyl]-3-cyclohexyl-1-oxopropan-2-yl]carbamate (CID 156883880) is [2-(3-chlorophenyl)-1-phenylethyl] N-[(2S)-1-[2-[(2S)-4-cyano-3-oxo-2-[[(3R)-2-oxopyrrolidin-3-yl]methyl]-4-(thiolan-1-ylidene)butyl]cyclopropyl]-3-cyclohexyl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for [2-(3-chlorophenyl)-1-phenylethyl] N-[(2S)-1-[2-[(2S)-4-cyano-3-oxo-2-[[(3R)-2-oxopyrrolidin-3-yl]methyl]-4-(thiolan-1-ylidene)butyl]cyclopropyl]-3-cyclohexyl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for [2-(3-chlorophenyl)-1-phenylethyl] N-[(2S)-1-[2-[(2S)-4-cyano-3-oxo-2-[[(3R)-2-oxopyrrolidin-3-yl]methyl]-4-(thiolan-1-ylidene)butyl]cyclopropyl]-3-cyclohexyl-1-oxopropan-2-yl]carbamate is N#CC(C(=O)[C@@H](CC1CC1C(=O)[C@H](CC1CCCCC1)NC(=O)OC(Cc1cccc(Cl)c1)c1ccccc1)C[C@@H]1CCNC1=O)=S1CCCC1.
What is the InChIKey of [2-(3-chlorophenyl)-1-phenylethyl] N-[(2S)-1-[2-[(2S)-4-cyano-3-oxo-2-[[(3R)-2-oxopyrrolidin-3-yl]methyl]-4-(thiolan-1-ylidene)butyl]cyclopropyl]-3-cyclohexyl-1-oxopropan-2-yl]carbamate?
The InChIKey is CKXWRIAALUSOSP-AYNLMNTQSA-N. The full InChI is InChI=1S/C41H50ClN3O5S/c42-33-15-9-12-28(20-33)22-36(29-13-5-2-6-14-29)50-41(49)45-35(21-27-10-3-1-4-11-27)39(47)34-25-31(34)24-32(23-30-16-17-44-40(30)48)38(46)37(26-43)51-18-7-8-19-51/h2,5-6,9,12-15,20,27,30-32,34-36H,1,3-4,7-8,10-11,16-19,21-25H2,(H,44,48)(H,45,49)/t30-,31?,32+,34?,35-,36?/m0/s1.
What are the key properties of [2-(3-chlorophenyl)-1-phenylethyl] N-[(2S)-1-[2-[(2S)-4-cyano-3-oxo-2-[[(3R)-2-oxopyrrolidin-3-yl]methyl]-4-(thiolan-1-ylidene)butyl]cyclopropyl]-3-cyclohexyl-1-oxopropan-2-yl]carbamate?
[2-(3-chlorophenyl)-1-phenylethyl] N-[(2S)-1-[2-[(2S)-4-cyano-3-oxo-2-[[(3R)-2-oxopyrrolidin-3-yl]methyl]-4-(thiolan-1-ylidene)butyl]cyclopropyl]-3-cyclohexyl-1-oxopropan-2-yl]carbamate has a molecular weight of 732.39 g/mol, XLogP of 7.75, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chlorophenyl)-1-phenylethyl] N-[(2S)-1-[2-[(2S)-4-cyano-3-oxo-2-[[(3R)-2-oxopyrrolidin-3-yl]methyl]-4-(thiolan-1-ylidene)butyl]cyclopropyl]-3-cyclohexyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 156883880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).