(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]butanamide

C24H30Cl3N3O4S — CID 125095790

IUPAC(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]butanamide
SMILESCC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O
InChIInChI=1S/C24H30Cl3N3O4S/c1-5-16(3)28-24(32)21(6-2)29(14-17-7-9-18(25)10-8-17)23(31)15-30(35(4,33)34)22-12-11-19(26)13-20(22)27/h7-13,16,21H,5-6,14-15H2,1-4H3,(H,28,32)/t16-,21-/m0/s1
InChIKeyQDYJVFQUWDFNKQ-KKSFZXQISA-N
MW562.95 g/mol
LogP5.13
Rot. Bonds11

About (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]butanamide

(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]butanamide (PubChem CID 125095790) has the molecular formula C24H30Cl3N3O4S and a molecular weight of 562.95 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]butanamide
PubChem CID125095790
Molecular FormulaC24H30Cl3N3O4S
Molecular Weight562.95 g/mol
Exact Mass561.10
IUPAC Name(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]butanamide
SMILESCC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O
InChIInChI=1S/C24H30Cl3N3O4S/c1-5-16(3)28-24(32)21(6-2)29(14-17-7-9-18(25)10-8-17)23(31)15-30(35(4,33)34)22-12-11-19(26)13-20(22)27/h7-13,16,21H,5-6,14-15H2,1-4H3,(H,28,32)/t16-,21-/m0/s1
InChIKeyQDYJVFQUWDFNKQ-KKSFZXQISA-N
XLogP5.13
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.95
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 100702801
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide
CID 100721244
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide
CID 125097048
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide
CID 100702112
N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132741295
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 100660245
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 125096857
(2R)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 100701632
N-butan-2-yl-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide
CID 132749535
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100681125
(2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125108608
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 125104924

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]butanamide?
The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]butanamide (CID 125095790) is (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]butanamide.
What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]butanamide?
The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]butanamide is CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O.
What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]butanamide?
The InChIKey is QDYJVFQUWDFNKQ-KKSFZXQISA-N. The full InChI is InChI=1S/C24H30Cl3N3O4S/c1-5-16(3)28-24(32)21(6-2)29(14-17-7-9-18(25)10-8-17)23(31)15-30(35(4,33)34)22-12-11-19(26)13-20(22)27/h7-13,16,21H,5-6,14-15H2,1-4H3,(H,28,32)/t16-,21-/m0/s1.
What are the key properties of (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]butanamide?
(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]butanamide has a molecular weight of 562.95 g/mol, XLogP of 5.13, 11 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-[(4-chlorophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]butanamide is sourced from PubChem (CID 125095790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).