(2S)-N-[(5-aminothiophen-3-yl)methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxamide

C26H28Cl2N4O4S2 — CID 10651120

IUPAC(2S)-N-[(5-aminothiophen-3-yl)methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxamide
SMILESNc1cc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(Cl)c(Cl)c2)NS(=O)(=O)Cc2ccccc2)cs1
InChIInChI=1S/C26H28Cl2N4O4S2/c27-20-9-8-18(11-21(20)28)12-22(31-38(35,36)16-17-5-2-1-3-6-17)26(34)32-10-4-7-23(32)25(33)30-14-19-13-24(29)37-15-19/h1-3,5-6,8-9,11,13,15,22-23,31H,4,7,10,12,14,16,29H2,(H,30,33)/t22-,23+/m1/s1
InChIKeyGUMYXHIUQUSDIR-PKTZIBPZSA-N
MW595.57 g/mol
LogP3.98
Rot. Bonds10

About (2S)-N-[(5-aminothiophen-3-yl)methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(5-aminothiophen-3-yl)methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxamide (PubChem CID 10651120) has the molecular formula C26H28Cl2N4O4S2 and a molecular weight of 595.57 g/mol. Its IUPAC name is (2S)-N-[(5-aminothiophen-3-yl)methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(5-aminothiophen-3-yl)methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxamide
PubChem CID10651120
Molecular FormulaC26H28Cl2N4O4S2
Molecular Weight595.57 g/mol
Exact Mass594.09
IUPAC Name(2S)-N-[(5-aminothiophen-3-yl)methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxamide
SMILESNc1cc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(Cl)c(Cl)c2)NS(=O)(=O)Cc2ccccc2)cs1
InChIInChI=1S/C26H28Cl2N4O4S2/c27-20-9-8-18(11-21(20)28)12-22(31-38(35,36)16-17-5-2-1-3-6-17)26(34)32-10-4-7-23(32)25(33)30-14-19-13-24(29)37-15-19/h1-3,5-6,8-9,11,13,15,22-23,31H,4,7,10,12,14,16,29H2,(H,30,33)/t22-,23+/m1/s1
InChIKeyGUMYXHIUQUSDIR-PKTZIBPZSA-N
XLogP3.98
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.57
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[(5-aminothiophen-3-yl)methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-(3,4-dichlorophenyl)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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(5-aminothiophen-3-yl)methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(5-aminothiophen-3-yl)methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxamide (CID 10651120) is (2S)-N-[(5-aminothiophen-3-yl)methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(5-aminothiophen-3-yl)methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(5-aminothiophen-3-yl)methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxamide is Nc1cc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(Cl)c(Cl)c2)NS(=O)(=O)Cc2ccccc2)cs1.
What is the InChIKey of (2S)-N-[(5-aminothiophen-3-yl)methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxamide?
The InChIKey is GUMYXHIUQUSDIR-PKTZIBPZSA-N. The full InChI is InChI=1S/C26H28Cl2N4O4S2/c27-20-9-8-18(11-21(20)28)12-22(31-38(35,36)16-17-5-2-1-3-6-17)26(34)32-10-4-7-23(32)25(33)30-14-19-13-24(29)37-15-19/h1-3,5-6,8-9,11,13,15,22-23,31H,4,7,10,12,14,16,29H2,(H,30,33)/t22-,23+/m1/s1.
What are the key properties of (2S)-N-[(5-aminothiophen-3-yl)methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[(5-aminothiophen-3-yl)methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxamide has a molecular weight of 595.57 g/mol, XLogP of 3.98, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(5-aminothiophen-3-yl)methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10651120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).