(2R)-N-tert-butyl-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide

C30H36ClN3O4S — CID 125049077

IUPAC(2R)-N-tert-butyl-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)c2ccccc2Cl)cc1
InChIInChI=1S/C30H36ClN3O4S/c1-22-15-17-25(18-16-22)39(37,38)34(27-14-10-9-13-26(27)31)21-28(35)33(20-19-24-11-7-6-8-12-24)23(2)29(36)32-30(3,4)5/h6-18,23H,19-21H2,1-5H3,(H,32,36)/t23-/m1/s1
InChIKeyBGDCCGNSLDZDOD-HSZRJFAPSA-N
MW570.16 g/mol
LogP5.22
Rot. Bonds10

About (2R)-N-tert-butyl-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide

(2R)-N-tert-butyl-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide (PubChem CID 125049077) has the molecular formula C30H36ClN3O4S and a molecular weight of 570.16 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide.

Molecular Properties

Compound Name(2R)-N-tert-butyl-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
PubChem CID125049077
Molecular FormulaC30H36ClN3O4S
Molecular Weight570.16 g/mol
Exact Mass569.21
IUPAC Name(2R)-N-tert-butyl-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)c2ccccc2Cl)cc1
InChIInChI=1S/C30H36ClN3O4S/c1-22-15-17-25(18-16-22)39(37,38)34(27-14-10-9-13-26(27)31)21-28(35)33(20-19-24-11-7-6-8-12-24)23(2)29(36)32-30(3,4)5/h6-18,23H,19-21H2,1-5H3,(H,32,36)/t23-/m1/s1
InChIKeyBGDCCGNSLDZDOD-HSZRJFAPSA-N
XLogP5.22
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.16
LogP ≤ 55.22
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
2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-(2-phenylethyl)amino]-N-tert-butylpropanamide
CID 132743476
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125088972
(2R)-N-tert-butyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125052822
N-tert-butyl-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]propanamide
CID 132748438
(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-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125055368
N-tert-butyl-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132739454
(2R)-2-[(3-bromophenyl)methyl-[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 125112337
N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132750405
(2R)-N-tert-butyl-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125060910
N-tert-butyl-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132742315

Frequently Asked Questions

What is the IUPAC name of (2R)-N-tert-butyl-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
The IUPAC name of (2R)-N-tert-butyl-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide (CID 125049077) is (2R)-N-tert-butyl-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide.
What is the SMILES notation for (2R)-N-tert-butyl-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
The canonical SMILES for (2R)-N-tert-butyl-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)c2ccccc2Cl)cc1.
What is the InChIKey of (2R)-N-tert-butyl-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
The InChIKey is BGDCCGNSLDZDOD-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H36ClN3O4S/c1-22-15-17-25(18-16-22)39(37,38)34(27-14-10-9-13-26(27)31)21-28(35)33(20-19-24-11-7-6-8-12-24)23(2)29(36)32-30(3,4)5/h6-18,23H,19-21H2,1-5H3,(H,32,36)/t23-/m1/s1.
What are the key properties of (2R)-N-tert-butyl-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
(2R)-N-tert-butyl-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide has a molecular weight of 570.16 g/mol, XLogP of 5.22, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-tert-butyl-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide is sourced from PubChem (CID 125049077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).