(2R)-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide

C25H34ClN3O4S — CID 100736714

IUPAC(2R)-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
SMILESCC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O
InChIInChI=1S/C25H34ClN3O4S/c1-7-22(25(31)27-17(2)3)28(15-20-11-9-8-10-18(20)4)24(30)16-29(34(6,32)33)23-14-21(26)13-12-19(23)5/h8-14,17,22H,7,15-16H2,1-6H3,(H,27,31)/t22-/m1/s1
InChIKeyJKKPKDXMQQQIJD-JOCHJYFZSA-N
MW508.08 g/mol
LogP4.05
Rot. Bonds10

About (2R)-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide

(2R)-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide (PubChem CID 100736714) has the molecular formula C25H34ClN3O4S and a molecular weight of 508.08 g/mol. Its IUPAC name is (2R)-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
PubChem CID100736714
Molecular FormulaC25H34ClN3O4S
Molecular Weight508.08 g/mol
Exact Mass507.20
IUPAC Name(2R)-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
SMILESCC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O
InChIInChI=1S/C25H34ClN3O4S/c1-7-22(25(31)27-17(2)3)28(15-20-11-9-8-10-18(20)4)24(30)16-29(34(6,32)33)23-14-21(26)13-12-19(23)5/h8-14,17,22H,7,15-16H2,1-6H3,(H,27,31)/t22-/m1/s1
InChIKeyJKKPKDXMQQQIJD-JOCHJYFZSA-N
XLogP4.05
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.08
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132684368
(2R)-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 100737391
(2R)-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 100737808
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 100660245
(2R)-2-[benzyl-[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100645412
2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132682763
2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132684354
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 100658444
2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132736511
2-[(4-chlorophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 132681205
(2R)-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100545919
2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133192467

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide?
The IUPAC name of (2R)-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide (CID 100736714) is (2R)-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide.
What is the SMILES notation for (2R)-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide?
The canonical SMILES for (2R)-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide is CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O.
What is the InChIKey of (2R)-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide?
The InChIKey is JKKPKDXMQQQIJD-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H34ClN3O4S/c1-7-22(25(31)27-17(2)3)28(15-20-11-9-8-10-18(20)4)24(30)16-29(34(6,32)33)23-14-21(26)13-12-19(23)5/h8-14,17,22H,7,15-16H2,1-6H3,(H,27,31)/t22-/m1/s1.
What are the key properties of (2R)-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide?
(2R)-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 508.08 g/mol, XLogP of 4.05, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 100736714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).