(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide

C24H31Cl2N3O4S — CID 125069425

IUPAC(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C24H31Cl2N3O4S/c1-5-17(3)27-24(31)22(6-2)28(15-18-10-7-8-13-21(18)26)23(30)16-29(34(4,32)33)20-12-9-11-19(25)14-20/h7-14,17,22H,5-6,15-16H2,1-4H3,(H,27,31)/t17-,22+/m1/s1
InChIKeyBRAOBPCWZFPOIZ-VGSWGCGISA-N
MW528.50 g/mol
LogP4.48
Rot. Bonds11

About (2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide

(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide (PubChem CID 125069425) has the molecular formula C24H31Cl2N3O4S and a molecular weight of 528.50 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide
PubChem CID125069425
Molecular FormulaC24H31Cl2N3O4S
Molecular Weight528.50 g/mol
Exact Mass527.14
IUPAC Name(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C24H31Cl2N3O4S/c1-5-17(3)27-24(31)22(6-2)28(15-18-10-7-8-13-21(18)26)23(30)16-29(34(4,32)33)20-12-9-11-19(25)14-20/h7-14,17,22H,5-6,15-16H2,1-4H3,(H,27,31)/t17-,22+/m1/s1
InChIKeyBRAOBPCWZFPOIZ-VGSWGCGISA-N
XLogP4.48
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.50
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 125100716
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide
CID 100738012
2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butan-2-ylbutanamide
CID 132748320
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide
CID 125075035
2-[benzyl-[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylbutanamide
CID 132945655
(2R)-N-[(2S)-butan-2-yl]-2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(2-chlorophenyl)methyl]amino]butanamide
CID 100696474
(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 100691435
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide
CID 100690523
(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 125089573
(2R)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 100719118
2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132687613
(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide
CID 100691314

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide?
The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide (CID 125069425) is (2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide.
What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide?
The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide is CC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O.
What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide?
The InChIKey is BRAOBPCWZFPOIZ-VGSWGCGISA-N. The full InChI is InChI=1S/C24H31Cl2N3O4S/c1-5-17(3)27-24(31)22(6-2)28(15-18-10-7-8-13-21(18)26)23(30)16-29(34(4,32)33)20-12-9-11-19(25)14-20/h7-14,17,22H,5-6,15-16H2,1-4H3,(H,27,31)/t17-,22+/m1/s1.
What are the key properties of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide?
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide has a molecular weight of 528.50 g/mol, XLogP of 4.48, 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-(3-chloro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide is sourced from PubChem (CID 125069425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).