3-amino-N-[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[cyclopentyl(methylsulfonyl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]propanamide

C22H33ClN4O4S — CID 58633949

IUPAC3-amino-N-[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[cyclopentyl(methylsulfonyl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]propanamide
SMILESCS(=O)(=O)N(C1CCCC1)[C@H]1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CCN)C1
InChIInChI=1S/C22H33ClN4O4S/c1-32(30,31)27(18-4-2-3-5-18)19-11-13-26(15-19)22(29)20(25-21(28)10-12-24)14-16-6-8-17(23)9-7-16/h6-9,18-20H,2-5,10-15,24H2,1H3,(H,25,28)/t19-,20+/m0/s1
InChIKeyDWGYFSZAHIUOJE-VQTJNVASSA-N
MW485.05 g/mol
LogP1.52
Rot. Bonds9

About 3-amino-N-[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[cyclopentyl(methylsulfonyl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]propanamide

3-amino-N-[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[cyclopentyl(methylsulfonyl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]propanamide (PubChem CID 58633949) has the molecular formula C22H33ClN4O4S and a molecular weight of 485.05 g/mol. Its IUPAC name is 3-amino-N-[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[cyclopentyl(methylsulfonyl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]propanamide.

Molecular Properties

Compound Name3-amino-N-[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[cyclopentyl(methylsulfonyl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]propanamide
PubChem CID58633949
Molecular FormulaC22H33ClN4O4S
Molecular Weight485.05 g/mol
Exact Mass484.19
IUPAC Name3-amino-N-[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[cyclopentyl(methylsulfonyl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]propanamide
SMILESCS(=O)(=O)N(C1CCCC1)[C@H]1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CCN)C1
InChIInChI=1S/C22H33ClN4O4S/c1-32(30,31)27(18-4-2-3-5-18)19-11-13-26(15-19)22(29)20(25-21(28)10-12-24)14-16-6-8-17(23)9-7-16/h6-9,18-20H,2-5,10-15,24H2,1H3,(H,25,28)/t19-,20+/m0/s1
InChIKeyDWGYFSZAHIUOJE-VQTJNVASSA-N
XLogP1.52
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.05
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[2-(3-aminopropanoylamino)-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-N-cyclopentyl-3-methylbutanamide
CID 23574990
N-[(3S)-1-[(2R)-2-(3-aminopropanoylamino)-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-N-cyclopentyl-3-methylbutanamide
CID 58633936
N-[1-[3-[benzenesulfonyl(cyclohexyl)amino]pyrrolidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3-(dimethylamino)propanamide
CID 23575031
(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[cyclohexyl(methylsulfonyl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 11433244
N-[3-(4-chlorophenyl)-1-[3-[methylsulfonyl(propan-2-yl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-(dimethylamino)propanamide
CID 23575026
N-[(3S)-1-[(2R)-2-(3-aminopropanoylamino)-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-N-cyclopentylfuran-2-carboxamide
CID 58633979
N-[1-[3-[acetyl(cyclohexyl)amino]pyrrolidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3-(dimethylamino)propanamide
CID 23575029
N-[1-[3-(4-chlorophenyl)-2-[[2-(methylamino)acetyl]amino]propanoyl]pyrrolidin-3-yl]-N-cyclohexyl-2-methylpropanamide
CID 11753741
N-[3-(4-chlorophenyl)-1-[3-[cyclohexyl-(2-phenylacetyl)amino]azetidin-1-yl]-1-oxopropan-2-yl]-3-(dimethylamino)propanamide
CID 23575018
N-[1-[2-[(2-amino-3-piperidin-4-ylpropanoyl)amino]-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-N-cyclohexyl-2-methylpropanamide
CID 11169116
1-[1-[(2R)-3-(4-chlorophenyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea
CID 69447947
(2S)-N-[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[2-methylpropyl-(1-propan-2-ylpiperidin-4-yl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]piperidine-2-carboxamide
CID 70878786

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[cyclopentyl(methylsulfonyl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]propanamide?
The IUPAC name of 3-amino-N-[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[cyclopentyl(methylsulfonyl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]propanamide (CID 58633949) is 3-amino-N-[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[cyclopentyl(methylsulfonyl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]propanamide.
What is the SMILES notation for 3-amino-N-[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[cyclopentyl(methylsulfonyl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]propanamide?
The canonical SMILES for 3-amino-N-[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[cyclopentyl(methylsulfonyl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]propanamide is CS(=O)(=O)N(C1CCCC1)[C@H]1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CCN)C1.
What is the InChIKey of 3-amino-N-[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[cyclopentyl(methylsulfonyl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]propanamide?
The InChIKey is DWGYFSZAHIUOJE-VQTJNVASSA-N. The full InChI is InChI=1S/C22H33ClN4O4S/c1-32(30,31)27(18-4-2-3-5-18)19-11-13-26(15-19)22(29)20(25-21(28)10-12-24)14-16-6-8-17(23)9-7-16/h6-9,18-20H,2-5,10-15,24H2,1H3,(H,25,28)/t19-,20+/m0/s1.
What are the key properties of 3-amino-N-[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[cyclopentyl(methylsulfonyl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]propanamide?
3-amino-N-[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[cyclopentyl(methylsulfonyl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]propanamide has a molecular weight of 485.05 g/mol, XLogP of 1.52, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[cyclopentyl(methylsulfonyl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]propanamide is sourced from PubChem (CID 58633949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).