(2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide

C26H33Cl2N3O5S — CID 125083818

IUPAC(2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
SMILESCC[C@H](C)NC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O
InChIInChI=1S/C26H33Cl2N3O5S/c1-6-17(3)29-26(34)24(7-2)30(15-21-22(27)12-9-13-23(21)28)25(33)16-31(37(5,35)36)20-11-8-10-19(14-20)18(4)32/h8-14,17,24H,6-7,15-16H2,1-5H3,(H,29,34)/t17-,24-/m0/s1
InChIKeyIDBKKPIZJAENPU-XDHUDOTRSA-N
MW570.54 g/mol
LogP4.68
Rot. Bonds12

About (2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide

(2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide (PubChem CID 125083818) has the molecular formula C26H33Cl2N3O5S and a molecular weight of 570.54 g/mol. Its IUPAC name is (2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
PubChem CID125083818
Molecular FormulaC26H33Cl2N3O5S
Molecular Weight570.54 g/mol
Exact Mass569.15
IUPAC Name(2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
SMILESCC[C@H](C)NC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O
InChIInChI=1S/C26H33Cl2N3O5S/c1-6-17(3)29-26(34)24(7-2)30(15-21-22(27)12-9-13-23(21)28)25(33)16-31(37(5,35)36)20-11-8-10-19(14-20)18(4)32/h8-14,17,24H,6-7,15-16H2,1-5H3,(H,29,34)/t17-,24-/m0/s1
InChIKeyIDBKKPIZJAENPU-XDHUDOTRSA-N
XLogP4.68
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.54
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[(2S)-butan-2-yl]-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide
CID 100738012
(2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 125097072
(2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 125104552
N-butan-2-yl-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide
CID 132741276
(2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100672037
(2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 125075436
(2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125054487
(2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125068171
2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butan-2-ylbutanamide
CID 132744061
2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133154036
(2S)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 125106192
(2S)-N-[(2S)-butan-2-yl]-2-[[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide
CID 125070012

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide?
The IUPAC name of (2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide (CID 125083818) is (2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide.
What is the SMILES notation for (2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide?
The canonical SMILES for (2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide is CC[C@H](C)NC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide?
The InChIKey is IDBKKPIZJAENPU-XDHUDOTRSA-N. The full InChI is InChI=1S/C26H33Cl2N3O5S/c1-6-17(3)29-26(34)24(7-2)30(15-21-22(27)12-9-13-23(21)28)25(33)16-31(37(5,35)36)20-11-8-10-19(14-20)18(4)32/h8-14,17,24H,6-7,15-16H2,1-5H3,(H,29,34)/t17-,24-/m0/s1.
What are the key properties of (2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide?
(2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide has a molecular weight of 570.54 g/mol, XLogP of 4.68, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide is sourced from PubChem (CID 125083818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).