N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide

C29H32Cl3N3O4S — CID 133219597

IUPACN-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C29H32Cl3N3O4S/c1-4-20(2)33-29(37)27(14-21-9-6-5-7-10-21)34(18-22-11-8-12-23(30)13-22)28(36)19-35(40(3,38)39)26-16-24(31)15-25(32)17-26/h5-13,15-17,20,27H,4,14,18-19H2,1-3H3,(H,33,37)
InChIKeyRXOAXEICEXSTMX-UHFFFAOYSA-N
MW625.02 g/mol
LogP5.97
Rot. Bonds12

About N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide

N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 133219597) has the molecular formula C29H32Cl3N3O4S and a molecular weight of 625.02 g/mol. Its IUPAC name is N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
PubChem CID133219597
Molecular FormulaC29H32Cl3N3O4S
Molecular Weight625.02 g/mol
Exact Mass623.12
IUPAC NameN-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C29H32Cl3N3O4S/c1-4-20(2)33-29(37)27(14-21-9-6-5-7-10-21)34(18-22-11-8-12-23(30)13-22)28(36)19-35(40(3,38)39)26-16-24(31)15-25(32)17-26/h5-13,15-17,20,27H,4,14,18-19H2,1-3H3,(H,33,37)
InChIKeyRXOAXEICEXSTMX-UHFFFAOYSA-N
XLogP5.97
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.02
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]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

N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133219573
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 125101483
N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133233621
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 125108171
(2R)-N-[(2S)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125107353
(2S)-N-[(2S)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125105181
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 125099534
(2R)-N-[(2R)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125111736
(2R)-N-[(2S)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125112645
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 125101555
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 125109991
N-butyl-2-[(3-chlorophenyl)methyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133258781

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide (CID 133219597) is N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O.
What is the InChIKey of N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The InChIKey is RXOAXEICEXSTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl3N3O4S/c1-4-20(2)33-29(37)27(14-21-9-6-5-7-10-21)34(18-22-11-8-12-23(30)13-22)28(36)19-35(40(3,38)39)26-16-24(31)15-25(32)17-26/h5-13,15-17,20,27H,4,14,18-19H2,1-3H3,(H,33,37).
What are the key properties of N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 625.02 g/mol, XLogP of 5.97, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133219597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).