(2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-tert-butylpropanamide

C30H35BrFN3O5S — CID 125106645

IUPAC(2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-tert-butylpropanamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC(C)(C)C)c2ccc(F)cc2)cc1
InChIInChI=1S/C30H35BrFN3O5S/c1-6-40-26-15-17-27(18-16-26)41(38,39)35(25-13-11-24(32)12-14-25)20-28(36)34(19-22-7-9-23(31)10-8-22)21(2)29(37)33-30(3,4)5/h7-18,21H,6,19-20H2,1-5H3,(H,33,37)/t21-/m1/s1
InChIKeyLQKBSPUWYTZWDY-OAQYLSRUSA-N
MW648.60 g/mol
LogP5.51
Rot. Bonds11

About (2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-tert-butylpropanamide

(2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-tert-butylpropanamide (PubChem CID 125106645) has the molecular formula C30H35BrFN3O5S and a molecular weight of 648.60 g/mol. Its IUPAC name is (2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-tert-butylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-tert-butylpropanamide
PubChem CID125106645
Molecular FormulaC30H35BrFN3O5S
Molecular Weight648.60 g/mol
Exact Mass647.15
IUPAC Name(2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-tert-butylpropanamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC(C)(C)C)c2ccc(F)cc2)cc1
InChIInChI=1S/C30H35BrFN3O5S/c1-6-40-26-15-17-27(18-16-26)41(38,39)35(25-13-11-24(32)12-14-25)20-28(36)34(19-22-7-9-23(31)10-8-22)21(2)29(37)33-30(3,4)5/h7-18,21H,6,19-20H2,1-5H3,(H,33,37)/t21-/m1/s1
InChIKeyLQKBSPUWYTZWDY-OAQYLSRUSA-N
XLogP5.51
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.60
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-bromophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 133146190
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]propanamide
CID 132751002
(2R)-N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 125061682
2-[(4-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-ethylpropanamide
CID 132639231
(2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-butylpropanamide
CID 100576438
(2R)-N-tert-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 125057000
(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125060581
(2S)-2-[(4-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100568766
N-tert-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132750067
2-[(4-bromophenyl)methyl-[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-propylpropanamide
CID 132646842
2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide
CID 132691942
(2R)-N-tert-butyl-2-[[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 125091610

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-tert-butylpropanamide?
The IUPAC name of (2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-tert-butylpropanamide (CID 125106645) is (2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-tert-butylpropanamide.
What is the SMILES notation for (2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-tert-butylpropanamide?
The canonical SMILES for (2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-tert-butylpropanamide is CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC(C)(C)C)c2ccc(F)cc2)cc1.
What is the InChIKey of (2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-tert-butylpropanamide?
The InChIKey is LQKBSPUWYTZWDY-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H35BrFN3O5S/c1-6-40-26-15-17-27(18-16-26)41(38,39)35(25-13-11-24(32)12-14-25)20-28(36)34(19-22-7-9-23(31)10-8-22)21(2)29(37)33-30(3,4)5/h7-18,21H,6,19-20H2,1-5H3,(H,33,37)/t21-/m1/s1.
What are the key properties of (2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-tert-butylpropanamide?
(2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-tert-butylpropanamide has a molecular weight of 648.60 g/mol, XLogP of 5.51, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-tert-butylpropanamide is sourced from PubChem (CID 125106645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).