tert-butyl N-[1-[[(2R)-3-(4-chlorophenyl)-1-[[(3S)-3-[cyclohexyl(2-methylpropanoyl)amino]pyrrolidin-1-yl]amino]-1-oxopropan-2-yl]amino]propan-2-yl]carbamate

C31H50ClN5O4 — CID 67345562

IUPACtert-butyl N-[1-[[(2R)-3-(4-chlorophenyl)-1-[[(3S)-3-[cyclohexyl(2-methylpropanoyl)amino]pyrrolidin-1-yl]amino]-1-oxopropan-2-yl]amino]propan-2-yl]carbamate
SMILESCC(CN[C@H](Cc1ccc(Cl)cc1)C(=O)NN1CC[C@H](N(C(=O)C(C)C)C2CCCCC2)C1)NC(=O)OC(C)(C)C
InChIInChI=1S/C31H50ClN5O4/c1-21(2)29(39)37(25-10-8-7-9-11-25)26-16-17-36(20-26)35-28(38)27(18-23-12-14-24(32)15-13-23)33-19-22(3)34-30(40)41-31(4,5)6/h12-15,21-22,25-27,33H,7-11,16-20H2,1-6H3,(H,34,40)(H,35,38)/t22?,26-,27+/m0/s1
InChIKeyORVAQIPJJYMPHW-NYRYZVAPSA-N
MW592.23 g/mol
LogP4.68
Rot. Bonds11

About tert-butyl N-[1-[[(2R)-3-(4-chlorophenyl)-1-[[(3S)-3-[cyclohexyl(2-methylpropanoyl)amino]pyrrolidin-1-yl]amino]-1-oxopropan-2-yl]amino]propan-2-yl]carbamate

tert-butyl N-[1-[[(2R)-3-(4-chlorophenyl)-1-[[(3S)-3-[cyclohexyl(2-methylpropanoyl)amino]pyrrolidin-1-yl]amino]-1-oxopropan-2-yl]amino]propan-2-yl]carbamate (PubChem CID 67345562) has the molecular formula C31H50ClN5O4 and a molecular weight of 592.23 g/mol. Its IUPAC name is tert-butyl N-[1-[[(2R)-3-(4-chlorophenyl)-1-[[(3S)-3-[cyclohexyl(2-methylpropanoyl)amino]pyrrolidin-1-yl]amino]-1-oxopropan-2-yl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[(2R)-3-(4-chlorophenyl)-1-[[(3S)-3-[cyclohexyl(2-methylpropanoyl)amino]pyrrolidin-1-yl]amino]-1-oxopropan-2-yl]amino]propan-2-yl]carbamate
PubChem CID67345562
Molecular FormulaC31H50ClN5O4
Molecular Weight592.23 g/mol
Exact Mass591.36
IUPAC Nametert-butyl N-[1-[[(2R)-3-(4-chlorophenyl)-1-[[(3S)-3-[cyclohexyl(2-methylpropanoyl)amino]pyrrolidin-1-yl]amino]-1-oxopropan-2-yl]amino]propan-2-yl]carbamate
SMILESCC(CN[C@H](Cc1ccc(Cl)cc1)C(=O)NN1CC[C@H](N(C(=O)C(C)C)C2CCCCC2)C1)NC(=O)OC(C)(C)C
InChIInChI=1S/C31H50ClN5O4/c1-21(2)29(39)37(25-10-8-7-9-11-25)26-16-17-36(20-26)35-28(38)27(18-23-12-14-24(32)15-13-23)33-19-22(3)34-30(40)41-31(4,5)6/h12-15,21-22,25-27,33H,7-11,16-20H2,1-6H3,(H,34,40)(H,35,38)/t22?,26-,27+/m0/s1
InChIKeyORVAQIPJJYMPHW-NYRYZVAPSA-N
XLogP4.68
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.23
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[1-[[(2R)-3-(4-chlorophenyl)-1-[[(3S)-3-[cyclohexyl(2-methylpropanoyl)amino]pyrrolidin-1-yl]amino]-1-oxopropan-2-yl]amino]propan-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

N-[(3S)-1-[[(2R)-3-(4-chlorophenyl)-2-[[(2R)-pyrrolidin-2-yl]methylamino]propanoyl]amino]pyrrolidin-3-yl]-N-cyclohexyl-2-methylpropanamide
CID 69143452
tert-butyl 3-[[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[cyclohexyl(2-methylpropanoyl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]azetidine-1-carboxylate
CID 142684831
N-[(3S)-1-[[(2R)-3-(4-chlorophenyl)-2-[2-(diethylamino)ethylamino]propanoyl]amino]pyrrolidin-3-yl]-N-cyclohexyl-2,2-dimethyl-3-oxopropanamide
CID 90741886
[(2R)-3-[[(3S)-1-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]pyrrolidin-3-yl]-cyclohexylamino]-2-methyl-3-oxopropyl] acetate
CID 67346306
(2R)-N-[(3S)-1-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]pyrrolidin-3-yl]-N-cyclohexyl-3-hydroxy-2-methylpropanamide;2,2,2-trifluoroacetic acid
CID 86761387
N-[1-[3-(4-chlorophenyl)-2-[[2-(methylamino)acetyl]amino]propanoyl]pyrrolidin-3-yl]-N-cyclohexyl-2-methylpropanamide
CID 11753741
[3-[[(3S)-1-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]pyrrolidin-3-yl]-cyclohexylamino]-2,2-dimethyl-3-oxopropyl] acetate
CID 67346786
tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[(3-oxoazetidin-1-yl)amino]propan-2-yl]carbamate
CID 67345314
2-[[3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]propanoic acid
CID 135322442
tert-butyl N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]carbamate
CID 70105453
N-[1-[3-[acetyl(cyclohexyl)amino]pyrrolidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3-(dimethylamino)propanamide
CID 23575029
N-[1-[2-(3-aminopropanoylamino)-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-N-cyclopentyl-3-methylbutanamide
CID 23574990

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[(2R)-3-(4-chlorophenyl)-1-[[(3S)-3-[cyclohexyl(2-methylpropanoyl)amino]pyrrolidin-1-yl]amino]-1-oxopropan-2-yl]amino]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[(2R)-3-(4-chlorophenyl)-1-[[(3S)-3-[cyclohexyl(2-methylpropanoyl)amino]pyrrolidin-1-yl]amino]-1-oxopropan-2-yl]amino]propan-2-yl]carbamate (CID 67345562) is tert-butyl N-[1-[[(2R)-3-(4-chlorophenyl)-1-[[(3S)-3-[cyclohexyl(2-methylpropanoyl)amino]pyrrolidin-1-yl]amino]-1-oxopropan-2-yl]amino]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[(2R)-3-(4-chlorophenyl)-1-[[(3S)-3-[cyclohexyl(2-methylpropanoyl)amino]pyrrolidin-1-yl]amino]-1-oxopropan-2-yl]amino]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[(2R)-3-(4-chlorophenyl)-1-[[(3S)-3-[cyclohexyl(2-methylpropanoyl)amino]pyrrolidin-1-yl]amino]-1-oxopropan-2-yl]amino]propan-2-yl]carbamate is CC(CN[C@H](Cc1ccc(Cl)cc1)C(=O)NN1CC[C@H](N(C(=O)C(C)C)C2CCCCC2)C1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[[(2R)-3-(4-chlorophenyl)-1-[[(3S)-3-[cyclohexyl(2-methylpropanoyl)amino]pyrrolidin-1-yl]amino]-1-oxopropan-2-yl]amino]propan-2-yl]carbamate?
The InChIKey is ORVAQIPJJYMPHW-NYRYZVAPSA-N. The full InChI is InChI=1S/C31H50ClN5O4/c1-21(2)29(39)37(25-10-8-7-9-11-25)26-16-17-36(20-26)35-28(38)27(18-23-12-14-24(32)15-13-23)33-19-22(3)34-30(40)41-31(4,5)6/h12-15,21-22,25-27,33H,7-11,16-20H2,1-6H3,(H,34,40)(H,35,38)/t22?,26-,27+/m0/s1.
What are the key properties of tert-butyl N-[1-[[(2R)-3-(4-chlorophenyl)-1-[[(3S)-3-[cyclohexyl(2-methylpropanoyl)amino]pyrrolidin-1-yl]amino]-1-oxopropan-2-yl]amino]propan-2-yl]carbamate?
tert-butyl N-[1-[[(2R)-3-(4-chlorophenyl)-1-[[(3S)-3-[cyclohexyl(2-methylpropanoyl)amino]pyrrolidin-1-yl]amino]-1-oxopropan-2-yl]amino]propan-2-yl]carbamate has a molecular weight of 592.23 g/mol, XLogP of 4.68, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[(2R)-3-(4-chlorophenyl)-1-[[(3S)-3-[cyclohexyl(2-methylpropanoyl)amino]pyrrolidin-1-yl]amino]-1-oxopropan-2-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 67345562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).