(2S)-N-[(2R)-butan-2-yl]-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-(2-phenylethyl)amino]butanamide

C25H34ClN3O4S — CID 125104166

IUPAC(2S)-N-[(2R)-butan-2-yl]-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-(2-phenylethyl)amino]butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H34ClN3O4S/c1-5-19(3)27-25(31)23(6-2)29(17-16-20-10-8-7-9-11-20)24(30)18-28(4)34(32,33)22-14-12-21(26)13-15-22/h7-15,19,23H,5-6,16-18H2,1-4H3,(H,27,31)/t19-,23+/m1/s1
InChIKeyXPBXUTWOZFNBDD-XXBNENTESA-N
MW508.08 g/mol
LogP3.73
Rot. Bonds12

About (2S)-N-[(2R)-butan-2-yl]-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-(2-phenylethyl)amino]butanamide

(2S)-N-[(2R)-butan-2-yl]-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-(2-phenylethyl)amino]butanamide (PubChem CID 125104166) has the molecular formula C25H34ClN3O4S and a molecular weight of 508.08 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-(2-phenylethyl)amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-butan-2-yl]-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-(2-phenylethyl)amino]butanamide
PubChem CID125104166
Molecular FormulaC25H34ClN3O4S
Molecular Weight508.08 g/mol
Exact Mass507.20
IUPAC Name(2S)-N-[(2R)-butan-2-yl]-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-(2-phenylethyl)amino]butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H34ClN3O4S/c1-5-19(3)27-25(31)23(6-2)29(17-16-20-10-8-7-9-11-20)24(30)18-28(4)34(32,33)22-14-12-21(26)13-15-22/h7-15,19,23H,5-6,16-18H2,1-4H3,(H,27,31)/t19-,23+/m1/s1
InChIKeyXPBXUTWOZFNBDD-XXBNENTESA-N
XLogP3.73
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.08
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(2R)-butan-2-yl]-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 125096836
(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]butanamide
CID 125070061
(2S)-2-[benzyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-N-propan-2-ylbutanamide
CID 100733124
(2S)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]butanamide
CID 125101900
(2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]butanamide
CID 125104505
N-butan-2-yl-2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132749814
(2S)-N-[(2R)-butan-2-yl]-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide
CID 125106388
2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
CID 132743153
(2R)-2-[benzyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100650168
(2S)-N-[(2S)-butan-2-yl]-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 125102740
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 125102917
(2S)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-(2-phenylethyl)amino]-N-[(2S)-butan-2-yl]butanamide
CID 125100777

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-(2-phenylethyl)amino]butanamide?
The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-(2-phenylethyl)amino]butanamide (CID 125104166) is (2S)-N-[(2R)-butan-2-yl]-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-(2-phenylethyl)amino]butanamide.
What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-(2-phenylethyl)amino]butanamide?
The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-(2-phenylethyl)amino]butanamide is CC[C@@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-(2-phenylethyl)amino]butanamide?
The InChIKey is XPBXUTWOZFNBDD-XXBNENTESA-N. The full InChI is InChI=1S/C25H34ClN3O4S/c1-5-19(3)27-25(31)23(6-2)29(17-16-20-10-8-7-9-11-20)24(30)18-28(4)34(32,33)22-14-12-21(26)13-15-22/h7-15,19,23H,5-6,16-18H2,1-4H3,(H,27,31)/t19-,23+/m1/s1.
What are the key properties of (2S)-N-[(2R)-butan-2-yl]-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-(2-phenylethyl)amino]butanamide?
(2S)-N-[(2R)-butan-2-yl]-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-(2-phenylethyl)amino]butanamide has a molecular weight of 508.08 g/mol, XLogP of 3.73, 12 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-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-(2-phenylethyl)amino]butanamide is sourced from PubChem (CID 125104166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).