(2R)-N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-3-phenylpropanamide

C29H33Cl2N3O4S — CID 125089533

IUPAC(2R)-N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-3-phenylpropanamide
SMILESCN(CC(=O)N(Cc1ccc(Cl)cc1)[C@H](Cc1ccccc1)C(=O)NC(C)(C)C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C29H33Cl2N3O4S/c1-29(2,3)32-28(36)26(18-21-8-6-5-7-9-21)34(19-22-10-12-23(30)13-11-22)27(35)20-33(4)39(37,38)25-16-14-24(31)15-17-25/h5-17,26H,18-20H2,1-4H3,(H,32,36)/t26-/m1/s1
InChIKeyGWQWUWPAVKVTHL-AREMUKBSSA-N
MW590.57 g/mol
LogP5.17
Rot. Bonds10

About (2R)-N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-3-phenylpropanamide

(2R)-N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-3-phenylpropanamide (PubChem CID 125089533) has the molecular formula C29H33Cl2N3O4S and a molecular weight of 590.57 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-3-phenylpropanamide
PubChem CID125089533
Molecular FormulaC29H33Cl2N3O4S
Molecular Weight590.57 g/mol
Exact Mass589.16
IUPAC Name(2R)-N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-3-phenylpropanamide
SMILESCN(CC(=O)N(Cc1ccc(Cl)cc1)[C@H](Cc1ccccc1)C(=O)NC(C)(C)C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C29H33Cl2N3O4S/c1-29(2,3)32-28(36)26(18-21-8-6-5-7-9-21)34(19-22-10-12-23(30)13-11-22)27(35)20-33(4)39(37,38)25-16-14-24(31)15-17-25/h5-17,26H,18-20H2,1-4H3,(H,32,36)/t26-/m1/s1
InChIKeyGWQWUWPAVKVTHL-AREMUKBSSA-N
XLogP5.17
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.57
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-3-phenylpropanamide with MolForge

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Related Compounds

N-tert-butyl-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133193478
(2S)-2-[(4-chlorophenyl)methyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100505862
2-[(4-chlorophenyl)methyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172167
2-[(4-chlorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132623349
2-[benzyl-[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133146496
2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132625645
2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133147452
2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132626322
(2R)-N-tert-butyl-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125094409
N-tert-butyl-2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133260416
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133148496
2-[(4-bromophenyl)methyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257894

Frequently Asked Questions

What is the IUPAC name of (2R)-N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-3-phenylpropanamide?
The IUPAC name of (2R)-N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-3-phenylpropanamide (CID 125089533) is (2R)-N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2R)-N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-3-phenylpropanamide is CN(CC(=O)N(Cc1ccc(Cl)cc1)[C@H](Cc1ccccc1)C(=O)NC(C)(C)C)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (2R)-N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-3-phenylpropanamide?
The InChIKey is GWQWUWPAVKVTHL-AREMUKBSSA-N. The full InChI is InChI=1S/C29H33Cl2N3O4S/c1-29(2,3)32-28(36)26(18-21-8-6-5-7-9-21)34(19-22-10-12-23(30)13-11-22)27(35)20-33(4)39(37,38)25-16-14-24(31)15-17-25/h5-17,26H,18-20H2,1-4H3,(H,32,36)/t26-/m1/s1.
What are the key properties of (2R)-N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-3-phenylpropanamide?
(2R)-N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-3-phenylpropanamide has a molecular weight of 590.57 g/mol, XLogP of 5.17, 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-[(4-chlorophenyl)methyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 125089533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).