(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide

C32H41N3O7S — CID 125073268

IUPAC(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H41N3O7S/c1-7-23(3)33-32(37)28(8-2)34(21-24-13-12-14-26(19-24)40-4)31(36)22-35(43(38,39)27-15-10-9-11-16-27)25-17-18-29(41-5)30(20-25)42-6/h9-20,23,28H,7-8,21-22H2,1-6H3,(H,33,37)/t23-,28+/m1/s1
InChIKeyDJHKYXBWDOSWEF-LXFBAYGMSA-N
MW611.76 g/mol
LogP4.63
Rot. Bonds15

About (2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide (PubChem CID 125073268) has the molecular formula C32H41N3O7S and a molecular weight of 611.76 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
PubChem CID125073268
Molecular FormulaC32H41N3O7S
Molecular Weight611.76 g/mol
Exact Mass611.27
IUPAC Name(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H41N3O7S/c1-7-23(3)33-32(37)28(8-2)34(21-24-13-12-14-26(19-24)40-4)31(36)22-35(43(38,39)27-15-10-9-11-16-27)25-17-18-29(41-5)30(20-25)42-6/h9-20,23,28H,7-8,21-22H2,1-6H3,(H,33,37)/t23-,28+/m1/s1
InChIKeyDJHKYXBWDOSWEF-LXFBAYGMSA-N
XLogP4.63
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.76
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 100745172
(2S)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-benzylamino]-N-[(2S)-butan-2-yl]butanamide
CID 125075457
(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125090824
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125071679
(2S)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 125077040
2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butan-2-ylbutanamide
CID 132758955
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125103817
(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125072737
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butan-2-ylbutanamide
CID 132750959
2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-benzylamino]-N-propan-2-ylbutanamide
CID 132690844
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 125096779
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 125086524

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide?
The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide (CID 125073268) is (2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide.
What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide?
The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide is CC[C@@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide?
The InChIKey is DJHKYXBWDOSWEF-LXFBAYGMSA-N. The full InChI is InChI=1S/C32H41N3O7S/c1-7-23(3)33-32(37)28(8-2)34(21-24-13-12-14-26(19-24)40-4)31(36)22-35(43(38,39)27-15-10-9-11-16-27)25-17-18-29(41-5)30(20-25)42-6/h9-20,23,28H,7-8,21-22H2,1-6H3,(H,33,37)/t23-,28+/m1/s1.
What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide?
(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide has a molecular weight of 611.76 g/mol, XLogP of 4.63, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide is sourced from PubChem (CID 125073268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).