(2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-(2-phenylethyl)amino]-N-[(2S)-butan-2-yl]butanamide

C32H41N3O6S — CID 125098269

IUPAC(2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-(2-phenylethyl)amino]-N-[(2S)-butan-2-yl]butanamide
SMILESCC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H41N3O6S/c1-6-24(3)33-32(37)28(7-2)34(21-20-25-14-10-8-11-15-25)31(36)23-35(42(38,39)27-16-12-9-13-17-27)29-22-26(40-4)18-19-30(29)41-5/h8-19,22,24,28H,6-7,20-21,23H2,1-5H3,(H,33,37)/t24-,28-/m0/s1
InChIKeySDONEAAPNWYZEY-CUBQBAPOSA-N
MW595.76 g/mol
LogP4.66
Rot. Bonds15

About (2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-(2-phenylethyl)amino]-N-[(2S)-butan-2-yl]butanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-(2-phenylethyl)amino]-N-[(2S)-butan-2-yl]butanamide (PubChem CID 125098269) has the molecular formula C32H41N3O6S and a molecular weight of 595.76 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-(2-phenylethyl)amino]-N-[(2S)-butan-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-(2-phenylethyl)amino]-N-[(2S)-butan-2-yl]butanamide
PubChem CID125098269
Molecular FormulaC32H41N3O6S
Molecular Weight595.76 g/mol
Exact Mass595.27
IUPAC Name(2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-(2-phenylethyl)amino]-N-[(2S)-butan-2-yl]butanamide
SMILESCC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H41N3O6S/c1-6-24(3)33-32(37)28(7-2)34(21-20-25-14-10-8-11-15-25)31(36)23-35(42(38,39)27-16-12-9-13-17-27)29-22-26(40-4)18-19-30(29)41-5/h8-19,22,24,28H,6-7,20-21,23H2,1-5H3,(H,33,37)/t24-,28-/m0/s1
InChIKeySDONEAAPNWYZEY-CUBQBAPOSA-N
XLogP4.66
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.76
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 125097404
(2S)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-(2-phenylethyl)amino]-N-[(2S)-butan-2-yl]butanamide
CID 125099087
2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-(2-phenylethyl)amino]-N-methylbutanamide
CID 132688416
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 125079123
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 125101419
(2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 125092153
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 100629525
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125067499
(2S)-2-[benzyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125094912
(2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125096122
N-butan-2-yl-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132752835
2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butan-2-ylbutanamide
CID 132753161

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-(2-phenylethyl)amino]-N-[(2S)-butan-2-yl]butanamide?
The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-(2-phenylethyl)amino]-N-[(2S)-butan-2-yl]butanamide (CID 125098269) is (2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-(2-phenylethyl)amino]-N-[(2S)-butan-2-yl]butanamide.
What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-(2-phenylethyl)amino]-N-[(2S)-butan-2-yl]butanamide?
The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-(2-phenylethyl)amino]-N-[(2S)-butan-2-yl]butanamide is CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-(2-phenylethyl)amino]-N-[(2S)-butan-2-yl]butanamide?
The InChIKey is SDONEAAPNWYZEY-CUBQBAPOSA-N. The full InChI is InChI=1S/C32H41N3O6S/c1-6-24(3)33-32(37)28(7-2)34(21-20-25-14-10-8-11-15-25)31(36)23-35(42(38,39)27-16-12-9-13-17-27)29-22-26(40-4)18-19-30(29)41-5/h8-19,22,24,28H,6-7,20-21,23H2,1-5H3,(H,33,37)/t24-,28-/m0/s1.
What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-(2-phenylethyl)amino]-N-[(2S)-butan-2-yl]butanamide?
(2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-(2-phenylethyl)amino]-N-[(2S)-butan-2-yl]butanamide has a molecular weight of 595.76 g/mol, XLogP of 4.66, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-(2-phenylethyl)amino]-N-[(2S)-butan-2-yl]butanamide is sourced from PubChem (CID 125098269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).