(2S)-2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide

C25H32Cl3N3O4S — CID 100595376

IUPAC(2S)-2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C25H32Cl3N3O4S/c1-4-13-29-25(33)23(5-2)30(17-18-11-12-21(27)22(28)15-18)24(32)10-7-14-31(36(3,34)35)20-9-6-8-19(26)16-20/h6,8-9,11-12,15-16,23H,4-5,7,10,13-14,17H2,1-3H3,(H,29,33)/t23-/m0/s1
InChIKeyUXJKILXOFHYIEK-QHCPKHFHSA-N
MW576.97 g/mol
LogP5.53
Rot. Bonds13

About (2S)-2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide

(2S)-2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide (PubChem CID 100595376) has the molecular formula C25H32Cl3N3O4S and a molecular weight of 576.97 g/mol. Its IUPAC name is (2S)-2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2S)-2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
PubChem CID100595376
Molecular FormulaC25H32Cl3N3O4S
Molecular Weight576.97 g/mol
Exact Mass575.12
IUPAC Name(2S)-2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C25H32Cl3N3O4S/c1-4-13-29-25(33)23(5-2)30(17-18-11-12-21(27)22(28)15-18)24(32)10-7-14-31(36(3,34)35)20-9-6-8-19(26)16-20/h6,8-9,11-12,15-16,23H,4-5,7,10,13-14,17H2,1-3H3,(H,29,33)/t23-/m0/s1
InChIKeyUXJKILXOFHYIEK-QHCPKHFHSA-N
XLogP5.53
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.97
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 132686786
N-butyl-2-[(3,4-dichlorophenyl)methyl-[4-(3-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132743745
N-butyl-2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(4-chlorophenyl)methyl]amino]butanamide
CID 132740233
2-[(3,4-dichlorophenyl)methyl-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 132691436
(2S)-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100593986
(2R)-2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100595781
2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide
CID 132681843
2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 132693701
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]butanamide
CID 125107594
N-[(3,4-dichlorophenyl)methyl]-4-(N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 132684576
(2S)-2-[(3,4-dichlorophenyl)methyl-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 100595769
2-[(3,4-dichlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide
CID 132736587

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide?
The IUPAC name of (2S)-2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide (CID 100595376) is (2S)-2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2S)-2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide?
The canonical SMILES for (2S)-2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide?
The InChIKey is UXJKILXOFHYIEK-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H32Cl3N3O4S/c1-4-13-29-25(33)23(5-2)30(17-18-11-12-21(27)22(28)15-18)24(32)10-7-14-31(36(3,34)35)20-9-6-8-19(26)16-20/h6,8-9,11-12,15-16,23H,4-5,7,10,13-14,17H2,1-3H3,(H,29,33)/t23-/m0/s1.
What are the key properties of (2S)-2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide?
(2S)-2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 576.97 g/mol, XLogP of 5.53, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100595376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).