(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide

C31H38ClN3O6S — CID 125089205

IUPAC(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C31H38ClN3O6S/c1-7-22(3)33-31(37)23(4)34(19-24-10-8-9-21(2)17-24)30(36)20-35(26-13-11-25(32)12-14-26)42(38,39)27-15-16-28(40-5)29(18-27)41-6/h8-18,22-23H,7,19-20H2,1-6H3,(H,33,37)/t22-,23-/m0/s1
InChIKeyKSRVKNDXEMFXTI-GOTSBHOMSA-N
MW616.18 g/mol
LogP5.19
Rot. Bonds13

About (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide

(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide (PubChem CID 125089205) has the molecular formula C31H38ClN3O6S and a molecular weight of 616.18 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
PubChem CID125089205
Molecular FormulaC31H38ClN3O6S
Molecular Weight616.18 g/mol
Exact Mass615.22
IUPAC Name(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C31H38ClN3O6S/c1-7-22(3)33-31(37)23(4)34(19-24-10-8-9-21(2)17-24)30(36)20-35(26-13-11-25(32)12-14-26)42(38,39)27-15-16-28(40-5)29(18-27)41-6/h8-18,22-23H,7,19-20H2,1-6H3,(H,33,37)/t22-,23-/m0/s1
InChIKeyKSRVKNDXEMFXTI-GOTSBHOMSA-N
XLogP5.19
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.18
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
CID 125067272
(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125095259
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 125096550
N-butan-2-yl-2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132746665
(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-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100658396
(2R)-N-[(2S)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]propanamide
CID 125108503
N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]propanamide
CID 132757155
2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132697687
2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132690895
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125086168
N-butan-2-yl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132754899

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide?
The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide (CID 125089205) is (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide.
What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide?
The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide is CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide?
The InChIKey is KSRVKNDXEMFXTI-GOTSBHOMSA-N. The full InChI is InChI=1S/C31H38ClN3O6S/c1-7-22(3)33-31(37)23(4)34(19-24-10-8-9-21(2)17-24)30(36)20-35(26-13-11-25(32)12-14-26)42(38,39)27-15-16-28(40-5)29(18-27)41-6/h8-18,22-23H,7,19-20H2,1-6H3,(H,33,37)/t22-,23-/m0/s1.
What are the key properties of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide?
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide has a molecular weight of 616.18 g/mol, XLogP of 5.19, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide is sourced from PubChem (CID 125089205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).