(2S)-N-(4-amino-4-oxo-1-phenylbutan-2-yl)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carboxamide

C35H42N4O4 — CID 145422619

IUPAC(2S)-N-(4-amino-4-oxo-1-phenylbutan-2-yl)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carboxamide
SMILESNC(=O)CC(Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C35H42N4O4/c36-32(40)23-29(20-24-10-3-1-4-11-24)37-34(42)31-16-9-19-39(31)35(43)30(21-25-12-5-2-6-13-25)38-33(41)28-18-17-26-14-7-8-15-27(26)22-28/h1,3-4,7-8,10-11,14-15,17-18,22,25,29-31H,2,5-6,9,12-13,16,19-21,23H2,(H2,36,40)(H,37,42)(H,38,41)/t29?,30-,31+/m1/s1
InChIKeyFUBYBWAOUVBSIL-DEDDTWKVSA-N
MW582.75 g/mol
LogP4.50
Rot. Bonds11

About (2S)-N-(4-amino-4-oxo-1-phenylbutan-2-yl)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carboxamide

(2S)-N-(4-amino-4-oxo-1-phenylbutan-2-yl)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carboxamide (PubChem CID 145422619) has the molecular formula C35H42N4O4 and a molecular weight of 582.75 g/mol. Its IUPAC name is (2S)-N-(4-amino-4-oxo-1-phenylbutan-2-yl)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(4-amino-4-oxo-1-phenylbutan-2-yl)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carboxamide
PubChem CID145422619
Molecular FormulaC35H42N4O4
Molecular Weight582.75 g/mol
Exact Mass582.32
IUPAC Name(2S)-N-(4-amino-4-oxo-1-phenylbutan-2-yl)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carboxamide
SMILESNC(=O)CC(Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C35H42N4O4/c36-32(40)23-29(20-24-10-3-1-4-11-24)37-34(42)31-16-9-19-39(31)35(43)30(21-25-12-5-2-6-13-25)38-33(41)28-18-17-26-14-7-8-15-27(26)22-28/h1,3-4,7-8,10-11,14-15,17-18,22,25,29-31H,2,5-6,9,12-13,16,19-21,23H2,(H2,36,40)(H,37,42)(H,38,41)/t29?,30-,31+/m1/s1
InChIKeyFUBYBWAOUVBSIL-DEDDTWKVSA-N
XLogP4.50
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.75
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-N-(4-amino-4-oxo-1-phenylbutan-2-yl)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carboxamide 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

[(1R)-1-[[(2S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-2-methylpropyl]boronic acid
CID 145107276
methyl 2-[[3-[[(2S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-2-hydroxy-4-methylpentanoyl]amino]acetate
CID 145422588
(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoic acid
CID 121414201
4-amino-2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 18223312
(2S,4R)-N-(3-amino-2-hydroxy-3-oxopropyl)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 145422493
[(1R)-1-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-(3-phenylpropanoylamino)pyrrolidine-2-carbonyl]amino]-2-methylpropyl]boronic acid
CID 145107300
(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 10391976
(2S)-1-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 94480252
3-amino-4-[[1-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18251982
(2R)-1-[(2S)-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 175742280
4-amino-2-[[2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 22657923
(2S)-1-[(2R)-3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 10433686

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-amino-4-oxo-1-phenylbutan-2-yl)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(4-amino-4-oxo-1-phenylbutan-2-yl)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carboxamide (CID 145422619) is (2S)-N-(4-amino-4-oxo-1-phenylbutan-2-yl)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(4-amino-4-oxo-1-phenylbutan-2-yl)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(4-amino-4-oxo-1-phenylbutan-2-yl)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carboxamide is NC(=O)CC(Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NC(=O)c1ccc2ccccc2c1.
What is the InChIKey of (2S)-N-(4-amino-4-oxo-1-phenylbutan-2-yl)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carboxamide?
The InChIKey is FUBYBWAOUVBSIL-DEDDTWKVSA-N. The full InChI is InChI=1S/C35H42N4O4/c36-32(40)23-29(20-24-10-3-1-4-11-24)37-34(42)31-16-9-19-39(31)35(43)30(21-25-12-5-2-6-13-25)38-33(41)28-18-17-26-14-7-8-15-27(26)22-28/h1,3-4,7-8,10-11,14-15,17-18,22,25,29-31H,2,5-6,9,12-13,16,19-21,23H2,(H2,36,40)(H,37,42)(H,38,41)/t29?,30-,31+/m1/s1.
What are the key properties of (2S)-N-(4-amino-4-oxo-1-phenylbutan-2-yl)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carboxamide?
(2S)-N-(4-amino-4-oxo-1-phenylbutan-2-yl)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carboxamide has a molecular weight of 582.75 g/mol, XLogP of 4.50, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-amino-4-oxo-1-phenylbutan-2-yl)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 145422619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).