(2S)-N-[(4-aminophenyl)methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxamide

C28H30Cl2N4O4S — CID 10841125

IUPAC(2S)-N-[(4-aminophenyl)methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxamide
SMILESNc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(Cl)c(Cl)c2)NS(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C28H30Cl2N4O4S/c29-23-13-10-21(15-24(23)30)16-25(33-39(37,38)18-20-5-2-1-3-6-20)28(36)34-14-4-7-26(34)27(35)32-17-19-8-11-22(31)12-9-19/h1-3,5-6,8-13,15,25-26,33H,4,7,14,16-18,31H2,(H,32,35)/t25-,26+/m1/s1
InChIKeyWOQBLVJNTIATHT-FTJBHMTQSA-N
MW589.55 g/mol
LogP3.91
Rot. Bonds10

About (2S)-N-[(4-aminophenyl)methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(4-aminophenyl)methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxamide (PubChem CID 10841125) has the molecular formula C28H30Cl2N4O4S and a molecular weight of 589.55 g/mol. Its IUPAC name is (2S)-N-[(4-aminophenyl)methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(4-aminophenyl)methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxamide
PubChem CID10841125
Molecular FormulaC28H30Cl2N4O4S
Molecular Weight589.55 g/mol
Exact Mass588.14
IUPAC Name(2S)-N-[(4-aminophenyl)methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxamide
SMILESNc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(Cl)c(Cl)c2)NS(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C28H30Cl2N4O4S/c29-23-13-10-21(15-24(23)30)16-25(33-39(37,38)18-20-5-2-1-3-6-20)28(36)34-14-4-7-26(34)27(35)32-17-19-8-11-22(31)12-9-19/h1-3,5-6,8-13,15,25-26,33H,4,7,14,16-18,31H2,(H,32,35)/t25-,26+/m1/s1
InChIKeyWOQBLVJNTIATHT-FTJBHMTQSA-N
XLogP3.91
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.55
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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CID 46899738
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CID 46227102
(2S)-N-[(5-aminothiophen-3-yl)methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxamide
CID 10651120
BnSO2-D-Phe(3,4-diCl)-Pro-NHBn
CID 10793236
(2S)-3-(3,4-dichlorophenyl)-2-[[2-[3-(methanesulfonamido)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]propanamide
CID 44274621
2-(benzylamino)-5-(3,4-dichlorophenyl)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)pentan-1-one
CID 44297434
2-(benzylamino)-4-(3,4-dichlorophenyl)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butan-1-one
CID 44297724
N-[(4-aminophenyl)methyl]-1-[2-(benzylsulfonylamino)-3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxamide
CID 73347356
N-[2-(3,4-dichlorophenyl)ethyl]-4-[4-(methanesulfonamido)phenyl]butanamide
CID 46226990
(2S)-N-[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonyl-2-(phenylcarbamoylamino)butanamide
CID 508936
(2S)-N-[(3S)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonyl-2-(phenylcarbamoylamino)butanamide
CID 508957
2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]amino]-3-(3,4-dichlorophenyl)propanamide
CID 59021695

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-aminophenyl)methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(4-aminophenyl)methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxamide (CID 10841125) is (2S)-N-[(4-aminophenyl)methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(4-aminophenyl)methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(4-aminophenyl)methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxamide is Nc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(Cl)c(Cl)c2)NS(=O)(=O)Cc2ccccc2)cc1.
What is the InChIKey of (2S)-N-[(4-aminophenyl)methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxamide?
The InChIKey is WOQBLVJNTIATHT-FTJBHMTQSA-N. The full InChI is InChI=1S/C28H30Cl2N4O4S/c29-23-13-10-21(15-24(23)30)16-25(33-39(37,38)18-20-5-2-1-3-6-20)28(36)34-14-4-7-26(34)27(35)32-17-19-8-11-22(31)12-9-19/h1-3,5-6,8-13,15,25-26,33H,4,7,14,16-18,31H2,(H,32,35)/t25-,26+/m1/s1.
What are the key properties of (2S)-N-[(4-aminophenyl)methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[(4-aminophenyl)methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxamide has a molecular weight of 589.55 g/mol, XLogP of 3.91, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-aminophenyl)methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10841125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).