(3R,4R)-3-(2,4-dichlorophenyl)-N-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]ethyl]-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C32H35Cl2N5O5S — CID 89023040

About (3R,4R)-3-(2,4-dichlorophenyl)-N-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]ethyl]-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

(3R,4R)-3-(2,4-dichlorophenyl)-N-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]ethyl]-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 89023040) has the molecular formula C32H35Cl2N5O5S and a molecular weight of 672.64 g/mol. Its IUPAC name is (3R,4R)-3-(2,4-dichlorophenyl)-N-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]ethyl]-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: (3R,4R)-3-(2,4-dichlorophenyl)-N-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]ethyl]-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 89023040
• Molecular Formula: C32H35Cl2N5O5S
• Molecular Weight: 672.64 g/mol
• Exact Mass: 671.17
• IUPAC Name: (3R,4R)-3-(2,4-dichlorophenyl)-N-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]ethyl]-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: CC(NC(=O)[C@@H]1c2ccccc2C(=O)N([C@H]2CCCC[C@@H]2NS(C)(=O)=O)[C@H]1c1ccc(Cl)cc1Cl)c1ccc(C(N)=NO)cc1
• InChI: InChI=1S/C32H35Cl2N5O5S/c1-18(19-11-13-20(14-12-19)30(35)37-42)36-31(40)28-22-7-3-4-8-23(22)32(41)39(29(28)24-16-15-21(33)17-25(24)34)27-10-6-5-9-26(27)38-45(2,43)44/h3-4,7-8,11-18,26-29,38,42H,5-6,9-10H2,1-2H3,(H2,35,37)(H,36,40)/t18?,26-,27-,28+,29-/m0/s1
• InChIKey: MCWKZCJGRRRWAT-OOGZWPPSSA-N
• XLogP: 5.11
• TPSA: 154.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.64
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(2,4-dichlorophenyl)-N-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]ethyl]-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of (3R,4R)-3-(2,4-dichlorophenyl)-N-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]ethyl]-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 89023040) is (3R,4R)-3-(2,4-dichlorophenyl)-N-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]ethyl]-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

What is the SMILES notation for (3R,4R)-3-(2,4-dichlorophenyl)-N-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]ethyl]-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The canonical SMILES for (3R,4R)-3-(2,4-dichlorophenyl)-N-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]ethyl]-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is CC(NC(=O)[C@@H]1c2ccccc2C(=O)N([C@H]2CCCC[C@@H]2NS(C)(=O)=O)[C@H]1c1ccc(Cl)cc1Cl)c1ccc(C(N)=NO)cc1.

What is the InChIKey of (3R,4R)-3-(2,4-dichlorophenyl)-N-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]ethyl]-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The InChIKey is MCWKZCJGRRRWAT-OOGZWPPSSA-N. The full InChI is InChI=1S/C32H35Cl2N5O5S/c1-18(19-11-13-20(14-12-19)30(35)37-42)36-31(40)28-22-7-3-4-8-23(22)32(41)39(29(28)24-16-15-21(33)17-25(24)34)27-10-6-5-9-26(27)38-45(2,43)44/h3-4,7-8,11-18,26-29,38,42H,5-6,9-10H2,1-2H3,(H2,35,37)(H,36,40)/t18?,26-,27-,28+,29-/m0/s1.

What are the key properties of (3R,4R)-3-(2,4-dichlorophenyl)-N-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]ethyl]-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

(3R,4R)-3-(2,4-dichlorophenyl)-N-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]ethyl]-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 672.64 g/mol, XLogP of 5.11, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-3-(2,4-dichlorophenyl)-N-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]ethyl]-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 89023040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).