1-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-N-[(2S)-1-[[(3S)-7-cyclopropyl-6-imino-4-oxoheptan-3-yl]amino]-3-(1,3-thiazol-4-yl)propan-2-yl]-5-[dimethylsulfamoyl(methyl)amino]benzene-1,3-dicarboxamide

C35H46ClN7O5S2 — CID 143405908

About 1-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-N-[(2S)-1-[[(3S)-7-cyclopropyl-6-imino-4-oxoheptan-3-yl]amino]-3-(1,3-thiazol-4-yl)propan-2-yl]-5-[dimethylsulfamoyl(methyl)amino]benzene-1,3-dicarboxamide

1-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-N-[(2S)-1-[[(3S)-7-cyclopropyl-6-imino-4-oxoheptan-3-yl]amino]-3-(1,3-thiazol-4-yl)propan-2-yl]-5-[dimethylsulfamoyl(methyl)amino]benzene-1,3-dicarboxamide (PubChem CID 143405908) has the molecular formula C35H46ClN7O5S2 and a molecular weight of 744.38 g/mol. Its IUPAC name is 1-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-N-[(2S)-1-[[(3S)-7-cyclopropyl-6-imino-4-oxoheptan-3-yl]amino]-3-(1,3-thiazol-4-yl)propan-2-yl]-5-[dimethylsulfamoyl(methyl)amino]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-N-[(2S)-1-[[(3S)-7-cyclopropyl-6-imino-4-oxoheptan-3-yl]amino]-3-(1,3-thiazol-4-yl)propan-2-yl]-5-[dimethylsulfamoyl(methyl)amino]benzene-1,3-dicarboxamide
• PubChem CID: 143405908
• Molecular Formula: C35H46ClN7O5S2
• Molecular Weight: 744.38 g/mol
• Exact Mass: 743.27
• IUPAC Name: 1-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-N-[(2S)-1-[[(3S)-7-cyclopropyl-6-imino-4-oxoheptan-3-yl]amino]-3-(1,3-thiazol-4-yl)propan-2-yl]-5-[dimethylsulfamoyl(methyl)amino]benzene-1,3-dicarboxamide
• SMILES: [H]/N=C(/CC(=O)[C@H](CC)NC[C@H](Cc1cscn1)NC(=O)c1cc(C(=O)N[C@H](C)c2cccc(Cl)c2)cc(N(C)S(=O)(=O)N(C)C)c1)CC1CC1
• InChI: InChI=1S/C35H46ClN7O5S2/c1-6-32(33(44)17-28(37)12-23-10-11-23)38-19-29(18-30-20-49-21-39-30)41-35(46)26-13-25(15-31(16-26)43(5)50(47,48)42(3)4)34(45)40-22(2)24-8-7-9-27(36)14-24/h7-9,13-16,20-23,29,32,37-38H,6,10-12,17-19H2,1-5H3,(H,40,45)(H,41,46)/b37-28+/t22-,29+,32+/m1/s1
• InChIKey: SBYOWCGVGGMXMX-RBMCOVQOSA-N
• XLogP: 5.02
• TPSA: 164.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.38
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-N-[(2S)-1-[[(3S)-7-cyclopropyl-6-imino-4-oxoheptan-3-yl]amino]-3-(1,3-thiazol-4-yl)propan-2-yl]-5-[dimethylsulfamoyl(methyl)amino]benzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-N-[(2S)-1-[[(3S)-7-cyclopropyl-6-imino-4-oxoheptan-3-yl]amino]-3-(1,3-thiazol-4-yl)propan-2-yl]-5-[dimethylsulfamoyl(methyl)amino]benzene-1,3-dicarboxamide (CID 143405908) is 1-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-N-[(2S)-1-[[(3S)-7-cyclopropyl-6-imino-4-oxoheptan-3-yl]amino]-3-(1,3-thiazol-4-yl)propan-2-yl]-5-[dimethylsulfamoyl(methyl)amino]benzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-N-[(2S)-1-[[(3S)-7-cyclopropyl-6-imino-4-oxoheptan-3-yl]amino]-3-(1,3-thiazol-4-yl)propan-2-yl]-5-[dimethylsulfamoyl(methyl)amino]benzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-N-[(2S)-1-[[(3S)-7-cyclopropyl-6-imino-4-oxoheptan-3-yl]amino]-3-(1,3-thiazol-4-yl)propan-2-yl]-5-[dimethylsulfamoyl(methyl)amino]benzene-1,3-dicarboxamide is [H]/N=C(/CC(=O)[C@H](CC)NC[C@H](Cc1cscn1)NC(=O)c1cc(C(=O)N[C@H](C)c2cccc(Cl)c2)cc(N(C)S(=O)(=O)N(C)C)c1)CC1CC1.

What is the InChIKey of 1-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-N-[(2S)-1-[[(3S)-7-cyclopropyl-6-imino-4-oxoheptan-3-yl]amino]-3-(1,3-thiazol-4-yl)propan-2-yl]-5-[dimethylsulfamoyl(methyl)amino]benzene-1,3-dicarboxamide?

The InChIKey is SBYOWCGVGGMXMX-RBMCOVQOSA-N. The full InChI is InChI=1S/C35H46ClN7O5S2/c1-6-32(33(44)17-28(37)12-23-10-11-23)38-19-29(18-30-20-49-21-39-30)41-35(46)26-13-25(15-31(16-26)43(5)50(47,48)42(3)4)34(45)40-22(2)24-8-7-9-27(36)14-24/h7-9,13-16,20-23,29,32,37-38H,6,10-12,17-19H2,1-5H3,(H,40,45)(H,41,46)/b37-28+/t22-,29+,32+/m1/s1.

What are the key properties of 1-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-N-[(2S)-1-[[(3S)-7-cyclopropyl-6-imino-4-oxoheptan-3-yl]amino]-3-(1,3-thiazol-4-yl)propan-2-yl]-5-[dimethylsulfamoyl(methyl)amino]benzene-1,3-dicarboxamide?

1-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-N-[(2S)-1-[[(3S)-7-cyclopropyl-6-imino-4-oxoheptan-3-yl]amino]-3-(1,3-thiazol-4-yl)propan-2-yl]-5-[dimethylsulfamoyl(methyl)amino]benzene-1,3-dicarboxamide has a molecular weight of 744.38 g/mol, XLogP of 5.02, 19 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-N-[(2S)-1-[[(3S)-7-cyclopropyl-6-imino-4-oxoheptan-3-yl]amino]-3-(1,3-thiazol-4-yl)propan-2-yl]-5-[dimethylsulfamoyl(methyl)amino]benzene-1,3-dicarboxamide is sourced from PubChem (CID 143405908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).