(2R)-2-[(3-bromophenyl)methyl-[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide

C29H33BrClN3O4S — CID 125112337

IUPAC(2R)-2-[(3-bromophenyl)methyl-[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC(C)(C)C)c2ccccc2Cl)cc1
InChIInChI=1S/C29H33BrClN3O4S/c1-20-13-15-24(16-14-20)39(37,38)34(26-12-7-6-11-25(26)31)19-27(35)33(18-22-9-8-10-23(30)17-22)21(2)28(36)32-29(3,4)5/h6-17,21H,18-19H2,1-5H3,(H,32,36)/t21-/m1/s1
InChIKeyYQRVEAFTVRXFGW-OAQYLSRUSA-N
MW635.02 g/mol
LogP5.94
Rot. Bonds9

About (2R)-2-[(3-bromophenyl)methyl-[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide

(2R)-2-[(3-bromophenyl)methyl-[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide (PubChem CID 125112337) has the molecular formula C29H33BrClN3O4S and a molecular weight of 635.02 g/mol. Its IUPAC name is (2R)-2-[(3-bromophenyl)methyl-[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(3-bromophenyl)methyl-[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
PubChem CID125112337
Molecular FormulaC29H33BrClN3O4S
Molecular Weight635.02 g/mol
Exact Mass633.11
IUPAC Name(2R)-2-[(3-bromophenyl)methyl-[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC(C)(C)C)c2ccccc2Cl)cc1
InChIInChI=1S/C29H33BrClN3O4S/c1-20-13-15-24(16-14-20)39(37,38)34(26-12-7-6-11-25(26)31)19-27(35)33(18-22-9-8-10-23(30)17-22)21(2)28(36)32-29(3,4)5/h6-17,21H,18-19H2,1-5H3,(H,32,36)/t21-/m1/s1
InChIKeyYQRVEAFTVRXFGW-OAQYLSRUSA-N
XLogP5.94
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.02
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[benzyl-[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 125096448
(2R)-2-[(3-bromophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 125104051
2-[(3-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 133145880
(2S)-2-[(3-bromophenyl)methyl-[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide
CID 100566894
2-[(3-bromophenyl)methyl-[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 133145864
(2R)-2-[(3-bromophenyl)methyl-[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125096752
(2R)-2-[(3-bromophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 125109812
N-tert-butyl-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]propanamide
CID 132748438
2-[(3-bromophenyl)methyl-[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133192864
(2R)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 125099758
2-[(3-bromophenyl)methyl-[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 132636828
2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butylpropanamide
CID 133145818

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide?
The IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide (CID 125112337) is (2R)-2-[(3-bromophenyl)methyl-[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide.
What is the SMILES notation for (2R)-2-[(3-bromophenyl)methyl-[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide?
The canonical SMILES for (2R)-2-[(3-bromophenyl)methyl-[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC(C)(C)C)c2ccccc2Cl)cc1.
What is the InChIKey of (2R)-2-[(3-bromophenyl)methyl-[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide?
The InChIKey is YQRVEAFTVRXFGW-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H33BrClN3O4S/c1-20-13-15-24(16-14-20)39(37,38)34(26-12-7-6-11-25(26)31)19-27(35)33(18-22-9-8-10-23(30)17-22)21(2)28(36)32-29(3,4)5/h6-17,21H,18-19H2,1-5H3,(H,32,36)/t21-/m1/s1.
What are the key properties of (2R)-2-[(3-bromophenyl)methyl-[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide?
(2R)-2-[(3-bromophenyl)methyl-[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide has a molecular weight of 635.02 g/mol, XLogP of 5.94, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-bromophenyl)methyl-[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide is sourced from PubChem (CID 125112337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).