[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

C34H42ClFN4O6 — CID 175379949

IUPAC[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
SMILESCC(C)(c1cccc(Cl)c1)C(OC(=O)NC(CC1CCCCC1)C(=O)NC(C[C@@H]1CCNC1=O)C(=O)C(N)=O)c1ccc(F)cc1
InChIInChI=1S/C34H42ClFN4O6/c1-34(2,23-9-6-10-24(35)19-23)29(21-11-13-25(36)14-12-21)46-33(45)40-27(17-20-7-4-3-5-8-20)32(44)39-26(28(41)30(37)42)18-22-15-16-38-31(22)43/h6,9-14,19-20,22,26-27,29H,3-5,7-8,15-18H2,1-2H3,(H2,37,42)(H,38,43)(H,39,44)(H,40,45)/t22-,26?,27?,29?/m0/s1
InChIKeyKHYOIMDZWFLUCO-WALVHXQYSA-N
MW657.18 g/mol
LogP4.63
Rot. Bonds13

About [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

[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 (PubChem CID 175379949) has the molecular formula C34H42ClFN4O6 and a molecular weight of 657.18 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID175379949
Molecular FormulaC34H42ClFN4O6
Molecular Weight657.18 g/mol
Exact Mass656.28
IUPAC Name[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
SMILESCC(C)(c1cccc(Cl)c1)C(OC(=O)NC(CC1CCCCC1)C(=O)NC(C[C@@H]1CCNC1=O)C(=O)C(N)=O)c1ccc(F)cc1
InChIInChI=1S/C34H42ClFN4O6/c1-34(2,23-9-6-10-24(35)19-23)29(21-11-13-25(36)14-12-21)46-33(45)40-27(17-20-7-4-3-5-8-20)32(44)39-26(28(41)30(37)42)18-22-15-16-38-31(22)43/h6,9-14,19-20,22,26-27,29H,3-5,7-8,15-18H2,1-2H3,(H2,37,42)(H,38,43)(H,39,44)(H,40,45)/t22-,26?,27?,29?/m0/s1
InChIKeyKHYOIMDZWFLUCO-WALVHXQYSA-N
XLogP4.63
TPSA156.69 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.18
LogP ≤ 54.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [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 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

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-(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
(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
[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
methyl (2S)-2-[[2-(3-chlorophenyl)-1-(4-fluorophenyl)-2-methylpropoxy]carbonylamino]-3-cyclohexylpropanoate
CID 156883674
[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)-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)-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)-2,2-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-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
[(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
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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(C)(c1cccc(Cl)c1)C(OC(=O)NC(CC1CCCCC1)C(=O)NC(C[C@@H]1CCNC1=O)C(=O)C(N)=O)c1ccc(F)cc1.
What is the InChIKey of [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?
The InChIKey is KHYOIMDZWFLUCO-WALVHXQYSA-N. The full InChI is InChI=1S/C34H42ClFN4O6/c1-34(2,23-9-6-10-24(35)19-23)29(21-11-13-25(36)14-12-21)46-33(45)40-27(17-20-7-4-3-5-8-20)32(44)39-26(28(41)30(37)42)18-22-15-16-38-31(22)43/h6,9-14,19-20,22,26-27,29H,3-5,7-8,15-18H2,1-2H3,(H2,37,42)(H,38,43)(H,39,44)(H,40,45)/t22-,26?,27?,29?/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 657.18 g/mol, XLogP of 4.63, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 175379949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).