(2S)-1-[(2S)-2-(benzylsulfamoylamino)-4-methylpentanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide

C25H33ClN4O4S — CID 86763387

IUPAC(2S)-1-[(2S)-2-(benzylsulfamoylamino)-4-methylpentanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(C)C[C@H](NS(=O)(=O)NCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C25H33ClN4O4S/c1-18(2)14-22(29-35(33,34)28-17-19-8-4-3-5-9-19)25(32)30-13-7-12-23(30)24(31)27-16-20-10-6-11-21(26)15-20/h3-6,8-11,15,18,22-23,28-29H,7,12-14,16-17H2,1-2H3,(H,27,31)/t22-,23-/m0/s1
InChIKeyZPTIYQPSDLRTNY-GOTSBHOMSA-N
MW521.08 g/mol
LogP2.99
Rot. Bonds11

About (2S)-1-[(2S)-2-(benzylsulfamoylamino)-4-methylpentanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-(benzylsulfamoylamino)-4-methylpentanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 86763387) has the molecular formula C25H33ClN4O4S and a molecular weight of 521.08 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-(benzylsulfamoylamino)-4-methylpentanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-(benzylsulfamoylamino)-4-methylpentanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID86763387
Molecular FormulaC25H33ClN4O4S
Molecular Weight521.08 g/mol
Exact Mass520.19
IUPAC Name(2S)-1-[(2S)-2-(benzylsulfamoylamino)-4-methylpentanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(C)C[C@H](NS(=O)(=O)NCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C25H33ClN4O4S/c1-18(2)14-22(29-35(33,34)28-17-19-8-4-3-5-9-19)25(32)30-13-7-12-23(30)24(31)27-16-20-10-6-11-21(26)15-20/h3-6,8-11,15,18,22-23,28-29H,7,12-14,16-17H2,1-2H3,(H,27,31)/t22-,23-/m0/s1
InChIKeyZPTIYQPSDLRTNY-GOTSBHOMSA-N
XLogP2.99
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.08
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[[2-(1-amino-2,2,2-trifluoroethyl)-5-chlorophenyl]methyl]-1-[(2S)-2-(benzylsulfamoylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide
CID 86764934
(2S)-N-benzyl-1-[(2S)-2-(cyclopropanecarbonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide
CID 53361810
(2S)-N-[[5-chloro-2-(4H-imidazol-4-yl)phenyl]methyl]-1-[(2S)-4-methyl-2-(phenylsulfamoylamino)pentanoyl]pyrrolidine-2-carboxamide
CID 86764609
N-benzyl-1-(2-cyclopropylpropanoyl)pyrrolidine-2-carboxamide
CID 110625860
(2S)-1-[(2R)-2-(benzylsulfonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 86700986
(2S)-N-[(3-chlorophenyl)methyl]-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxamide
CID 45141361
N-benzyl-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 170418185
(2S)-1-(2-benzamido-4-methylpentanoyl)-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 174657036
(2S)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2S)-2-(cyclopropylsulfonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide
CID 86764167
(2S)-1-N-benzyl-2-N-(2-methylpropyl)pyrrolidine-1,2-dicarboxamide
CID 1468506
1-[(2R)-3-phenyl-2-(propan-2-ylsulfamoylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 67652168
benzyl (2S)-1-[(2R)-2-(benzenesulfonamido)-4-methylpentanoyl]pyrrolidine-2-carboxylate
CID 141451929

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-(benzylsulfamoylamino)-4-methylpentanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-(benzylsulfamoylamino)-4-methylpentanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide (CID 86763387) is (2S)-1-[(2S)-2-(benzylsulfamoylamino)-4-methylpentanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-(benzylsulfamoylamino)-4-methylpentanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-(benzylsulfamoylamino)-4-methylpentanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide is CC(C)C[C@H](NS(=O)(=O)NCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1.
What is the InChIKey of (2S)-1-[(2S)-2-(benzylsulfamoylamino)-4-methylpentanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is ZPTIYQPSDLRTNY-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H33ClN4O4S/c1-18(2)14-22(29-35(33,34)28-17-19-8-4-3-5-9-19)25(32)30-13-7-12-23(30)24(31)27-16-20-10-6-11-21(26)15-20/h3-6,8-11,15,18,22-23,28-29H,7,12-14,16-17H2,1-2H3,(H,27,31)/t22-,23-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-(benzylsulfamoylamino)-4-methylpentanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-(benzylsulfamoylamino)-4-methylpentanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 521.08 g/mol, XLogP of 2.99, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-(benzylsulfamoylamino)-4-methylpentanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 86763387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).