(2S)-N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide

C25H32Cl3N3O4S — CID 125083253

IUPAC(2S)-N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O
InChIInChI=1S/C25H32Cl3N3O4S/c1-6-17(4)29-25(33)22(7-2)30(14-19-20(27)9-8-10-21(19)28)24(32)15-31(36(5,34)35)23-13-18(26)12-11-16(23)3/h8-13,17,22H,6-7,14-15H2,1-5H3,(H,29,33)/t17-,22+/m1/s1
InChIKeyHVJGLTMEIVBCDW-VGSWGCGISA-N
MW576.97 g/mol
LogP5.44
Rot. Bonds11

About (2S)-N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide

(2S)-N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide (PubChem CID 125083253) has the molecular formula C25H32Cl3N3O4S and a molecular weight of 576.97 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide
PubChem CID125083253
Molecular FormulaC25H32Cl3N3O4S
Molecular Weight576.97 g/mol
Exact Mass575.12
IUPAC Name(2S)-N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O
InChIInChI=1S/C25H32Cl3N3O4S/c1-6-17(4)29-25(33)22(7-2)30(14-19-20(27)9-8-10-21(19)28)24(32)15-31(36(5,34)35)23-13-18(26)12-11-16(23)3/h8-13,17,22H,6-7,14-15H2,1-5H3,(H,29,33)/t17-,22+/m1/s1
InChIKeyHVJGLTMEIVBCDW-VGSWGCGISA-N
XLogP5.44
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.97
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 125094422
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide
CID 100737667
(2R)-2-[benzyl-[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100645412
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide
CID 100738303
(2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 125104552
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide
CID 100738012
N-butan-2-yl-2-[(2,6-dichlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132740148
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100681125
N-butan-2-yl-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide
CID 132741276
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide
CID 100738568
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide
CID 100738563
N-butan-2-yl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132740152

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide?
The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide (CID 125083253) is (2S)-N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide.
What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide?
The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide is CC[C@@H](C)NC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O.
What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide?
The InChIKey is HVJGLTMEIVBCDW-VGSWGCGISA-N. The full InChI is InChI=1S/C25H32Cl3N3O4S/c1-6-17(4)29-25(33)22(7-2)30(14-19-20(27)9-8-10-21(19)28)24(32)15-31(36(5,34)35)23-13-18(26)12-11-16(23)3/h8-13,17,22H,6-7,14-15H2,1-5H3,(H,29,33)/t17-,22+/m1/s1.
What are the key properties of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide?
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide has a molecular weight of 576.97 g/mol, XLogP of 5.44, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide is sourced from PubChem (CID 125083253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).