(2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide

C31H37Cl2N3O6S — CID 125053409

IUPAC(2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC(C)(C)C)S(=O)(=O)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C31H37Cl2N3O6S/c1-20-11-14-23(15-12-20)43(39,40)36(22-13-16-27(41-6)28(17-22)42-7)19-29(37)35(21(2)30(38)34-31(3,4)5)18-24-25(32)9-8-10-26(24)33/h8-17,21H,18-19H2,1-7H3,(H,34,38)/t21-/m1/s1
InChIKeyGPIBPDMTSFRMKK-OAQYLSRUSA-N
MW650.63 g/mol
LogP5.85
Rot. Bonds11

About (2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide

(2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide (PubChem CID 125053409) has the molecular formula C31H37Cl2N3O6S and a molecular weight of 650.63 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
PubChem CID125053409
Molecular FormulaC31H37Cl2N3O6S
Molecular Weight650.63 g/mol
Exact Mass649.18
IUPAC Name(2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC(C)(C)C)S(=O)(=O)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C31H37Cl2N3O6S/c1-20-11-14-23(15-12-20)43(39,40)36(22-13-16-27(41-6)28(17-22)42-7)19-29(37)35(21(2)30(38)34-31(3,4)5)18-24-25(32)9-8-10-26(24)33/h8-17,21H,18-19H2,1-7H3,(H,34,38)/t21-/m1/s1
InChIKeyGPIBPDMTSFRMKK-OAQYLSRUSA-N
XLogP5.85
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.63
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132751474
(2R)-2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 125055423
(2R)-N-tert-butyl-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide
CID 125050106
(2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125103321
N-tert-butyl-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide
CID 132754801
N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide
CID 132645329
2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butylpropanamide
CID 132746055
(2R)-N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 125068819
(2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]propanamide
CID 125051384
2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylpropanamide
CID 132694676
2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132697997
(2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenylpropanamide
CID 125086633

Frequently Asked Questions

What is the IUPAC name of (2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
The IUPAC name of (2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide (CID 125053409) is (2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide.
What is the SMILES notation for (2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
The canonical SMILES for (2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide is COc1ccc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC(C)(C)C)S(=O)(=O)c2ccc(C)cc2)cc1OC.
What is the InChIKey of (2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
The InChIKey is GPIBPDMTSFRMKK-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H37Cl2N3O6S/c1-20-11-14-23(15-12-20)43(39,40)36(22-13-16-27(41-6)28(17-22)42-7)19-29(37)35(21(2)30(38)34-31(3,4)5)18-24-25(32)9-8-10-26(24)33/h8-17,21H,18-19H2,1-7H3,(H,34,38)/t21-/m1/s1.
What are the key properties of (2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
(2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide has a molecular weight of 650.63 g/mol, XLogP of 5.85, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 125053409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).