(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide

C29H32Cl2FN3O4S — CID 125101540

IUPAC(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C29H32Cl2FN3O4S/c1-4-20(2)33-29(37)27(16-21-10-6-5-7-11-21)34(18-22-12-8-9-13-26(22)32)28(36)19-35(40(3,38)39)23-14-15-24(30)25(31)17-23/h5-15,17,20,27H,4,16,18-19H2,1-3H3,(H,33,37)/t20-,27-/m0/s1
InChIKeyHVHBKHGFLSJXQU-DCFHFQCYSA-N
MW608.56 g/mol
LogP5.45
Rot. Bonds12

About (2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide

(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 125101540) has the molecular formula C29H32Cl2FN3O4S and a molecular weight of 608.56 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
PubChem CID125101540
Molecular FormulaC29H32Cl2FN3O4S
Molecular Weight608.56 g/mol
Exact Mass607.15
IUPAC Name(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C29H32Cl2FN3O4S/c1-4-20(2)33-29(37)27(16-21-10-6-5-7-11-21)34(18-22-12-8-9-13-26(22)32)28(36)19-35(40(3,38)39)23-14-15-24(30)25(31)17-23/h5-15,17,20,27H,4,16,18-19H2,1-3H3,(H,33,37)/t20-,27-/m0/s1
InChIKeyHVHBKHGFLSJXQU-DCFHFQCYSA-N
XLogP5.45
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.56
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)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

N-butan-2-yl-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133234007
2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172359
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125103734
N-butan-2-yl-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133233948
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125108770
N-butan-2-yl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133259766
(2S)-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100509753
(2S)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125104459
(2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125093137
N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133259759
(2S)-2-[benzyl-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125107620
(2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125107683

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide (CID 125101540) is (2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide is CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O.
What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is HVHBKHGFLSJXQU-DCFHFQCYSA-N. The full InChI is InChI=1S/C29H32Cl2FN3O4S/c1-4-20(2)33-29(37)27(16-21-10-6-5-7-11-21)34(18-22-12-8-9-13-26(22)32)28(36)19-35(40(3,38)39)23-14-15-24(30)25(31)17-23/h5-15,17,20,27H,4,16,18-19H2,1-3H3,(H,33,37)/t20-,27-/m0/s1.
What are the key properties of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 608.56 g/mol, XLogP of 5.45, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 125101540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).