(2R)-N-butyl-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide

C35H37Cl2N3O4S — CID 100633337

IUPAC(2R)-N-butyl-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C35H37Cl2N3O4S/c1-3-4-22-38-35(42)33(23-27-8-6-5-7-9-27)39(24-28-12-14-29(36)15-13-28)34(41)25-40(31-18-16-30(37)17-19-31)45(43,44)32-20-10-26(2)11-21-32/h5-21,33H,3-4,22-25H2,1-2H3,(H,38,42)/t33-/m1/s1
InChIKeyMGUXCRIXVVUXCC-MGBGTMOVSA-N
MW666.67 g/mol
LogP7.05
Rot. Bonds14

About (2R)-N-butyl-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide

(2R)-N-butyl-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 100633337) has the molecular formula C35H37Cl2N3O4S and a molecular weight of 666.67 g/mol. Its IUPAC name is (2R)-N-butyl-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-butyl-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
PubChem CID100633337
Molecular FormulaC35H37Cl2N3O4S
Molecular Weight666.67 g/mol
Exact Mass665.19
IUPAC Name(2R)-N-butyl-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C35H37Cl2N3O4S/c1-3-4-22-38-35(42)33(23-27-8-6-5-7-9-27)39(24-28-12-14-29(36)15-13-28)34(41)25-40(31-18-16-30(37)17-19-31)45(43,44)32-20-10-26(2)11-21-32/h5-21,33H,3-4,22-25H2,1-2H3,(H,38,42)/t33-/m1/s1
InChIKeyMGUXCRIXVVUXCC-MGBGTMOVSA-N
XLogP7.05
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.67
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R)-N-butyl-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide 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

(2R)-N-butyl-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100600416
(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100599412
(2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100677072
(2R)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenylpropanamide
CID 100635850
(2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide
CID 100639860
(2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100633719
(2S)-N-butyl-2-[(4-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100600125
(2R)-N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100694191
2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132638811
2-[benzyl-[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylbutanamide
CID 132743282
(2R)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100632963
(2R)-N-butyl-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100644640

Frequently Asked Questions

What is the IUPAC name of (2R)-N-butyl-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of (2R)-N-butyl-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide (CID 100633337) is (2R)-N-butyl-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-butyl-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2R)-N-butyl-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide is CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2R)-N-butyl-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is MGUXCRIXVVUXCC-MGBGTMOVSA-N. The full InChI is InChI=1S/C35H37Cl2N3O4S/c1-3-4-22-38-35(42)33(23-27-8-6-5-7-9-27)39(24-28-12-14-29(36)15-13-28)34(41)25-40(31-18-16-30(37)17-19-31)45(43,44)32-20-10-26(2)11-21-32/h5-21,33H,3-4,22-25H2,1-2H3,(H,38,42)/t33-/m1/s1.
What are the key properties of (2R)-N-butyl-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide?
(2R)-N-butyl-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 666.67 g/mol, XLogP of 7.05, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-butyl-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100633337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).