(2R)-N-tert-butyl-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide

C30H35ClFN3O5S — CID 125109021

IUPAC(2R)-N-tert-butyl-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
SMILESCOc1ccc(Cl)cc1N(CC(=O)N(Cc1ccccc1F)[C@H](C)C(=O)NC(C)(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H35ClFN3O5S/c1-20-11-14-24(15-12-20)41(38,39)35(26-17-23(31)13-16-27(26)40-6)19-28(36)34(18-22-9-7-8-10-25(22)32)21(2)29(37)33-30(3,4)5/h7-17,21H,18-19H2,1-6H3,(H,33,37)/t21-/m1/s1
InChIKeyQHLZTHFDPXVRGB-OAQYLSRUSA-N
MW604.14 g/mol
LogP5.32
Rot. Bonds10

About (2R)-N-tert-butyl-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide

(2R)-N-tert-butyl-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide (PubChem CID 125109021) has the molecular formula C30H35ClFN3O5S and a molecular weight of 604.14 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-tert-butyl-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
PubChem CID125109021
Molecular FormulaC30H35ClFN3O5S
Molecular Weight604.14 g/mol
Exact Mass603.20
IUPAC Name(2R)-N-tert-butyl-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
SMILESCOc1ccc(Cl)cc1N(CC(=O)N(Cc1ccccc1F)[C@H](C)C(=O)NC(C)(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H35ClFN3O5S/c1-20-11-14-24(15-12-20)41(38,39)35(26-17-23(31)13-16-27(26)40-6)19-28(36)34(18-22-9-7-8-10-25(22)32)21(2)29(37)33-30(3,4)5/h7-17,21H,18-19H2,1-6H3,(H,33,37)/t21-/m1/s1
InChIKeyQHLZTHFDPXVRGB-OAQYLSRUSA-N
XLogP5.32
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.14
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 125092703
(2S)-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 100624948
(2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butylpropanamide
CID 125091400
(2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylpropanamide
CID 125085608
(2R)-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125102470
(2S)-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100555597
N-tert-butyl-2-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132745654
(2R)-N-tert-butyl-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125062459
(2R)-N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 125099551
(2R)-N-tert-butyl-2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 125108057
(2R)-2-[benzyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 125101975
(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 125101168

Frequently Asked Questions

What is the IUPAC name of (2R)-N-tert-butyl-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide?
The IUPAC name of (2R)-N-tert-butyl-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide (CID 125109021) is (2R)-N-tert-butyl-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide.
What is the SMILES notation for (2R)-N-tert-butyl-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide?
The canonical SMILES for (2R)-N-tert-butyl-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide is COc1ccc(Cl)cc1N(CC(=O)N(Cc1ccccc1F)[C@H](C)C(=O)NC(C)(C)C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2R)-N-tert-butyl-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide?
The InChIKey is QHLZTHFDPXVRGB-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H35ClFN3O5S/c1-20-11-14-24(15-12-20)41(38,39)35(26-17-23(31)13-16-27(26)40-6)19-28(36)34(18-22-9-7-8-10-25(22)32)21(2)29(37)33-30(3,4)5/h7-17,21H,18-19H2,1-6H3,(H,33,37)/t21-/m1/s1.
What are the key properties of (2R)-N-tert-butyl-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide?
(2R)-N-tert-butyl-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide has a molecular weight of 604.14 g/mol, XLogP of 5.32, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-tert-butyl-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide is sourced from PubChem (CID 125109021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).