(2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

C33H38ClN3O5S — CID 125084081

IUPAC(2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCC(=O)c1cccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)S(C)(=O)=O)c1
InChIInChI=1S/C33H38ClN3O5S/c1-24(38)27-12-9-15-30(21-27)37(43(2,41)42)23-32(39)36(22-26-16-18-28(34)19-17-26)31(20-25-10-5-3-6-11-25)33(40)35-29-13-7-4-8-14-29/h3,5-6,9-12,15-19,21,29,31H,4,7-8,13-14,20,22-23H2,1-2H3,(H,35,40)/t31-/m1/s1
InChIKeyQTDHPLSNVSMPES-WJOKGBTCSA-N
MW624.20 g/mol
LogP5.40
Rot. Bonds12

About (2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

(2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 125084081) has the molecular formula C33H38ClN3O5S and a molecular weight of 624.20 g/mol. Its IUPAC name is (2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID125084081
Molecular FormulaC33H38ClN3O5S
Molecular Weight624.20 g/mol
Exact Mass623.22
IUPAC Name(2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCC(=O)c1cccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)S(C)(=O)=O)c1
InChIInChI=1S/C33H38ClN3O5S/c1-24(38)27-12-9-15-30(21-27)37(43(2,41)42)23-32(39)36(22-26-16-18-28(34)19-17-26)31(20-25-10-5-3-6-11-25)33(40)35-29-13-7-4-8-14-29/h3,5-6,9-12,15-19,21,29,31H,4,7-8,13-14,20,22-23H2,1-2H3,(H,35,40)/t31-/m1/s1
InChIKeyQTDHPLSNVSMPES-WJOKGBTCSA-N
XLogP5.40
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.20
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177744
(2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100618190
(2R)-2-[benzyl-[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125075982
(2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100609210
(2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125087266
2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177687
2-[(4-chlorophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248288
(2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-benzylamino]-N-cyclohexylpropanamide
CID 125056368
2-[(4-chlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248303
(2S)-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100505875
(2S)-2-[(4-chlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100505559
(2R)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125083002

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 125084081) is (2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is CC(=O)c1cccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)S(C)(=O)=O)c1.
What is the InChIKey of (2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is QTDHPLSNVSMPES-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H38ClN3O5S/c1-24(38)27-12-9-15-30(21-27)37(43(2,41)42)23-32(39)36(22-26-16-18-28(34)19-17-26)31(20-25-10-5-3-6-11-25)33(40)35-29-13-7-4-8-14-29/h3,5-6,9-12,15-19,21,29,31H,4,7-8,13-14,20,22-23H2,1-2H3,(H,35,40)/t31-/m1/s1.
What are the key properties of (2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
(2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 624.20 g/mol, XLogP of 5.40, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 125084081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).