(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide

C26H36ClN3O6S — CID 125077110

IUPAC(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O
InChIInChI=1S/C26H36ClN3O6S/c1-7-18(3)28-26(32)22(8-2)29(16-19-11-9-10-12-21(19)27)25(31)17-30(37(6,33)34)23-15-20(35-4)13-14-24(23)36-5/h9-15,18,22H,7-8,16-17H2,1-6H3,(H,28,32)/t18-,22+/m1/s1
InChIKeyFVKZHPOZWADQSR-GCJKJVERSA-N
MW554.11 g/mol
LogP3.85
Rot. Bonds13

About (2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide

(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide (PubChem CID 125077110) has the molecular formula C26H36ClN3O6S and a molecular weight of 554.11 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
PubChem CID125077110
Molecular FormulaC26H36ClN3O6S
Molecular Weight554.11 g/mol
Exact Mass553.20
IUPAC Name(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O
InChIInChI=1S/C26H36ClN3O6S/c1-7-18(3)28-26(32)22(8-2)29(16-19-11-9-10-12-21(19)27)25(31)17-30(37(6,33)34)23-15-20(35-4)13-14-24(23)36-5/h9-15,18,22H,7-8,16-17H2,1-6H3,(H,28,32)/t18-,22+/m1/s1
InChIKeyFVKZHPOZWADQSR-GCJKJVERSA-N
XLogP3.85
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.11
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 125077109
(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 100691522
(2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 100553039
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100689672
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 125106513
N-butan-2-yl-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132734455
N-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132732226
(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 125078468
(2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 100729078
(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 100691435
(2S)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125112445
N-butan-2-yl-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide
CID 132748712

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide?
The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide (CID 125077110) is (2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide.
What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide?
The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide is CC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O.
What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide?
The InChIKey is FVKZHPOZWADQSR-GCJKJVERSA-N. The full InChI is InChI=1S/C26H36ClN3O6S/c1-7-18(3)28-26(32)22(8-2)29(16-19-11-9-10-12-21(19)27)25(31)17-30(37(6,33)34)23-15-20(35-4)13-14-24(23)36-5/h9-15,18,22H,7-8,16-17H2,1-6H3,(H,28,32)/t18-,22+/m1/s1.
What are the key properties of (2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide?
(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide has a molecular weight of 554.11 g/mol, XLogP of 3.85, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide is sourced from PubChem (CID 125077110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).