[2-(3-chlorophenyl)-2-methyl-1-phenylpropyl] N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]sulfanylcarbamate

C34H43ClN4O6S — CID 156883849

IUPAC[2-(3-chlorophenyl)-2-methyl-1-phenylpropyl] N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]sulfanylcarbamate
SMILESCC(C)(c1cccc(Cl)c1)C(OC(=O)NS[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(N)=O)c1ccccc1
InChIInChI=1S/C34H43ClN4O6S/c1-34(2,24-14-9-15-25(35)20-24)29(22-12-7-4-8-13-22)45-33(44)39-46-27(18-21-10-5-3-6-11-21)32(43)38-26(28(40)30(36)41)19-23-16-17-37-31(23)42/h4,7-9,12-15,20-21,23,26-27,29H,3,5-6,10-11,16-19H2,1-2H3,(H2,36,41)(H,37,42)(H,38,43)(H,39,44)/t23-,26-,27-,29?/m0/s1
InChIKeyGXXDLZVYIITGTG-IZDYHSJRSA-N
MW671.26 g/mol
LogP5.14
Rot. Bonds14

About [2-(3-chlorophenyl)-2-methyl-1-phenylpropyl] N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]sulfanylcarbamate

[2-(3-chlorophenyl)-2-methyl-1-phenylpropyl] N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]sulfanylcarbamate (PubChem CID 156883849) has the molecular formula C34H43ClN4O6S and a molecular weight of 671.26 g/mol. Its IUPAC name is [2-(3-chlorophenyl)-2-methyl-1-phenylpropyl] N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]sulfanylcarbamate.

Molecular Properties

Compound Name[2-(3-chlorophenyl)-2-methyl-1-phenylpropyl] N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]sulfanylcarbamate
PubChem CID156883849
Molecular FormulaC34H43ClN4O6S
Molecular Weight671.26 g/mol
Exact Mass670.26
IUPAC Name[2-(3-chlorophenyl)-2-methyl-1-phenylpropyl] N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]sulfanylcarbamate
SMILESCC(C)(c1cccc(Cl)c1)C(OC(=O)NS[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(N)=O)c1ccccc1
InChIInChI=1S/C34H43ClN4O6S/c1-34(2,24-14-9-15-25(35)20-24)29(22-12-7-4-8-13-22)45-33(44)39-46-27(18-21-10-5-3-6-11-21)32(43)38-26(28(40)30(36)41)19-23-16-17-37-31(23)42/h4,7-9,12-15,20-21,23,26-27,29H,3,5-6,10-11,16-19H2,1-2H3,(H2,36,41)(H,37,42)(H,38,43)(H,39,44)/t23-,26-,27-,29?/m0/s1
InChIKeyGXXDLZVYIITGTG-IZDYHSJRSA-N
XLogP5.14
TPSA156.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.26
LogP ≤ 55.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(3-chlorophenyl)-1-(4-fluorophenyl)-2-methylpropyl] 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 175379949
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
[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
[2-(3-chlorophenyl)-2,2-difluoro-1-phenylethyl] N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxohexan-2-yl]carbamate
CID 167455407
[2-(3-chlorophenyl)-2-methyl-1-(3-methylphenyl)propyl] N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate
CID 156883744
[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
[(1S)-2-(3-chlorophenyl)-2-methyl-1-phenylpropyl] N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxohexan-2-yl]carbamate
CID 167455558
[2-(3-chlorophenyl)-2-methyl-1-naphthalen-2-ylpropyl] N-[3-cyclohexyl-1-oxo-1-[[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]propan-2-yl]carbamate
CID 167455552
[2-(3-chlorophenyl)-1-(3-fluorophenyl)-2-methylpropyl] N-[(2S)-1-[[4-cyano-1-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-3-oxo-4-(thiolan-1-ylidene)butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]sulfanylcarbamate
CID 156884161
(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
(2S)-2-[[(2S)-2-[[2-(3-chlorophenyl)-1-(4-fluorophenyl)-2-methylpropoxy]carbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid
CID 175388982
[2-(3-chlorophenyl)-2-methyl-1-phenylpropyl] N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]hexan-2-yl]carbamate
CID 156883747

Frequently Asked Questions

What is the IUPAC name of [2-(3-chlorophenyl)-2-methyl-1-phenylpropyl] N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]sulfanylcarbamate?
The IUPAC name of [2-(3-chlorophenyl)-2-methyl-1-phenylpropyl] N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]sulfanylcarbamate (CID 156883849) is [2-(3-chlorophenyl)-2-methyl-1-phenylpropyl] N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]sulfanylcarbamate.
What is the SMILES notation for [2-(3-chlorophenyl)-2-methyl-1-phenylpropyl] N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]sulfanylcarbamate?
The canonical SMILES for [2-(3-chlorophenyl)-2-methyl-1-phenylpropyl] N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]sulfanylcarbamate is CC(C)(c1cccc(Cl)c1)C(OC(=O)NS[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(N)=O)c1ccccc1.
What is the InChIKey of [2-(3-chlorophenyl)-2-methyl-1-phenylpropyl] N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]sulfanylcarbamate?
The InChIKey is GXXDLZVYIITGTG-IZDYHSJRSA-N. The full InChI is InChI=1S/C34H43ClN4O6S/c1-34(2,24-14-9-15-25(35)20-24)29(22-12-7-4-8-13-22)45-33(44)39-46-27(18-21-10-5-3-6-11-21)32(43)38-26(28(40)30(36)41)19-23-16-17-37-31(23)42/h4,7-9,12-15,20-21,23,26-27,29H,3,5-6,10-11,16-19H2,1-2H3,(H2,36,41)(H,37,42)(H,38,43)(H,39,44)/t23-,26-,27-,29?/m0/s1.
What are the key properties of [2-(3-chlorophenyl)-2-methyl-1-phenylpropyl] N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]sulfanylcarbamate?
[2-(3-chlorophenyl)-2-methyl-1-phenylpropyl] N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]sulfanylcarbamate has a molecular weight of 671.26 g/mol, XLogP of 5.14, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chlorophenyl)-2-methyl-1-phenylpropyl] N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]sulfanylcarbamate is sourced from PubChem (CID 156883849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).