(2R)-2-[benzyl-[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide

C36H40ClN3O6S — CID 125098877

IUPAC(2R)-2-[benzyl-[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C36H40ClN3O6S/c1-36(2,3)38-35(42)31(22-26-12-8-6-9-13-26)39(24-27-14-10-7-11-15-27)34(41)25-40(29-18-16-28(37)17-19-29)47(43,44)30-20-21-32(45-4)33(23-30)46-5/h6-21,23,31H,22,24-25H2,1-5H3,(H,38,42)/t31-/m1/s1
InChIKeyGBXDGQNPRRTUBE-WJOKGBTCSA-N
MW678.25 g/mol
LogP6.11
Rot. Bonds13

About (2R)-2-[benzyl-[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide

(2R)-2-[benzyl-[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide (PubChem CID 125098877) has the molecular formula C36H40ClN3O6S and a molecular weight of 678.25 g/mol. Its IUPAC name is (2R)-2-[benzyl-[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[benzyl-[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
PubChem CID125098877
Molecular FormulaC36H40ClN3O6S
Molecular Weight678.25 g/mol
Exact Mass677.23
IUPAC Name(2R)-2-[benzyl-[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C36H40ClN3O6S/c1-36(2,3)38-35(42)31(22-26-12-8-6-9-13-26)39(24-27-14-10-7-11-15-27)34(41)25-40(29-18-16-28(37)17-19-29)47(43,44)30-20-21-32(45-4)33(23-30)46-5/h6-21,23,31H,22,24-25H2,1-5H3,(H,38,42)/t31-/m1/s1
InChIKeyGBXDGQNPRRTUBE-WJOKGBTCSA-N
XLogP6.11
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.25
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[(4-bromophenyl)methyl-[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125103930
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-3-phenylpropanamide
CID 133262741
N-tert-butyl-2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133198086
(2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125087253
(2R)-2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125074749
N-tert-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133198071
2-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132644804
(2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenylpropanamide
CID 125086633
(2R)-N-tert-butyl-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125106800
(2R)-N-tert-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 125102402
(2R)-N-tert-butyl-2-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125091979
2-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172070

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[benzyl-[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[benzyl-[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide (CID 125098877) is (2R)-2-[benzyl-[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[benzyl-[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[benzyl-[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide is COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c2ccc(Cl)cc2)cc1OC.
What is the InChIKey of (2R)-2-[benzyl-[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide?
The InChIKey is GBXDGQNPRRTUBE-WJOKGBTCSA-N. The full InChI is InChI=1S/C36H40ClN3O6S/c1-36(2,3)38-35(42)31(22-26-12-8-6-9-13-26)39(24-27-14-10-7-11-15-27)34(41)25-40(29-18-16-28(37)17-19-29)47(43,44)30-20-21-32(45-4)33(23-30)46-5/h6-21,23,31H,22,24-25H2,1-5H3,(H,38,42)/t31-/m1/s1.
What are the key properties of (2R)-2-[benzyl-[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide?
(2R)-2-[benzyl-[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide has a molecular weight of 678.25 g/mol, XLogP of 6.11, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[benzyl-[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide is sourced from PubChem (CID 125098877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).