N-butan-2-yl-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide

C31H38ClN3O4S — CID 133227879

IUPACN-butan-2-yl-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O
InChIInChI=1S/C31H38ClN3O4S/c1-6-24(4)33-31(37)29(18-25-10-8-7-9-11-25)34(20-26-15-12-22(2)13-16-26)30(36)21-35(40(5,38)39)28-19-27(32)17-14-23(28)3/h7-17,19,24,29H,6,18,20-21H2,1-5H3,(H,33,37)
InChIKeyLKDIFWVZGZDPDK-UHFFFAOYSA-N
MW584.18 g/mol
LogP5.28
Rot. Bonds12

About N-butan-2-yl-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide

N-butan-2-yl-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 133227879) has the molecular formula C31H38ClN3O4S and a molecular weight of 584.18 g/mol. Its IUPAC name is N-butan-2-yl-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
PubChem CID133227879
Molecular FormulaC31H38ClN3O4S
Molecular Weight584.18 g/mol
Exact Mass583.23
IUPAC NameN-butan-2-yl-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O
InChIInChI=1S/C31H38ClN3O4S/c1-6-24(4)33-31(37)29(18-25-10-8-7-9-11-25)34(20-26-15-12-22(2)13-16-26)30(36)21-35(40(5,38)39)28-19-27(32)17-14-23(28)3/h7-17,19,24,29H,6,18,20-21H2,1-5H3,(H,33,37)
InChIKeyLKDIFWVZGZDPDK-UHFFFAOYSA-N
XLogP5.28
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.18
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-butan-2-yl-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133227877
2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133259086
N-butan-2-yl-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133234304
(2R)-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125072148
N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133233599
(2S)-2-[benzyl-[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125092751
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100681125
(2R)-2-[benzyl-[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100645412
N-butan-2-yl-2-[(4-methylphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133227938
N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133233667
2-[benzyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133226908
(2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-benzylamino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125100138

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of N-butan-2-yl-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide (CID 133227879) is N-butan-2-yl-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-butan-2-yl-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-butan-2-yl-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O.
What is the InChIKey of N-butan-2-yl-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is LKDIFWVZGZDPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClN3O4S/c1-6-24(4)33-31(37)29(18-25-10-8-7-9-11-25)34(20-26-15-12-22(2)13-16-26)30(36)21-35(40(5,38)39)28-19-27(32)17-14-23(28)3/h7-17,19,24,29H,6,18,20-21H2,1-5H3,(H,33,37).
What are the key properties of N-butan-2-yl-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?
N-butan-2-yl-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 584.18 g/mol, XLogP of 5.28, 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-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133227879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).