(2S)-2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide

C31H38BrN3O5S — CID 125088697

IUPAC(2S)-2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
SMILESCC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C31H38BrN3O5S/c1-7-23(4)33-31(37)24(5)34(19-25-12-8-21(2)9-13-25)30(36)20-35(26-14-10-22(3)11-15-26)41(38,39)27-16-17-29(40-6)28(32)18-27/h8-18,23-24H,7,19-20H2,1-6H3,(H,33,37)/t23-,24+/m1/s1
InChIKeyKJLYXTHZSGMUCR-RPWUZVMVSA-N
MW644.63 g/mol
LogP5.60
Rot. Bonds12

About (2S)-2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide

(2S)-2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide (PubChem CID 125088697) has the molecular formula C31H38BrN3O5S and a molecular weight of 644.63 g/mol. Its IUPAC name is (2S)-2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
PubChem CID125088697
Molecular FormulaC31H38BrN3O5S
Molecular Weight644.63 g/mol
Exact Mass643.17
IUPAC Name(2S)-2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
SMILESCC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C31H38BrN3O5S/c1-7-23(4)33-31(37)24(5)34(19-25-12-8-21(2)9-13-25)30(36)20-35(26-14-10-22(3)11-15-26)41(38,39)27-16-17-29(40-6)28(32)18-27/h8-18,23-24H,7,19-20H2,1-6H3,(H,33,37)/t23-,24+/m1/s1
InChIKeyKJLYXTHZSGMUCR-RPWUZVMVSA-N
XLogP5.60
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.63
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100562159
(2S)-2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125082425
(2S)-2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125103077
(2S)-2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125070344
2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132698230
2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132697564
(2S)-2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125094232
(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
CID 125067272
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 100545262
(2S)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125073895
(2S)-2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]propanamide
CID 125094613
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 125076488

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide?
The IUPAC name of (2S)-2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide (CID 125088697) is (2S)-2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide?
The canonical SMILES for (2S)-2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide is CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(Br)c1.
What is the InChIKey of (2S)-2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide?
The InChIKey is KJLYXTHZSGMUCR-RPWUZVMVSA-N. The full InChI is InChI=1S/C31H38BrN3O5S/c1-7-23(4)33-31(37)24(5)34(19-25-12-8-21(2)9-13-25)30(36)20-35(26-14-10-22(3)11-15-26)41(38,39)27-16-17-29(40-6)28(32)18-27/h8-18,23-24H,7,19-20H2,1-6H3,(H,33,37)/t23-,24+/m1/s1.
What are the key properties of (2S)-2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide?
(2S)-2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide has a molecular weight of 644.63 g/mol, XLogP of 5.60, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide is sourced from PubChem (CID 125088697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).