(3R,4R)-4-carbamoyl-6-[2-carboxy-6-(hydroxymethyl)phenyl]-3-(2,4-dichlorophenyl)-1-oxo-2-[(1S,2S)-2-(sulfinatoamino)cyclohexyl]-3,4-dihydroisoquinoline

C30H28Cl2N3O7S- — CID 137390344

About (3R,4R)-4-carbamoyl-6-[2-carboxy-6-(hydroxymethyl)phenyl]-3-(2,4-dichlorophenyl)-1-oxo-2-[(1S,2S)-2-(sulfinatoamino)cyclohexyl]-3,4-dihydroisoquinoline

(3R,4R)-4-carbamoyl-6-[2-carboxy-6-(hydroxymethyl)phenyl]-3-(2,4-dichlorophenyl)-1-oxo-2-[(1S,2S)-2-(sulfinatoamino)cyclohexyl]-3,4-dihydroisoquinoline (PubChem CID 137390344) has the molecular formula C30H28Cl2N3O7S- and a molecular weight of 645.54 g/mol. Its IUPAC name is (3R,4R)-4-carbamoyl-6-[2-carboxy-6-(hydroxymethyl)phenyl]-3-(2,4-dichlorophenyl)-1-oxo-2-[(1S,2S)-2-(sulfinatoamino)cyclohexyl]-3,4-dihydroisoquinoline.

Molecular Properties

• Compound Name: (3R,4R)-4-carbamoyl-6-[2-carboxy-6-(hydroxymethyl)phenyl]-3-(2,4-dichlorophenyl)-1-oxo-2-[(1S,2S)-2-(sulfinatoamino)cyclohexyl]-3,4-dihydroisoquinoline
• PubChem CID: 137390344
• Molecular Formula: C30H28Cl2N3O7S-
• Molecular Weight: 645.54 g/mol
• Exact Mass: 644.10
• IUPAC Name: (3R,4R)-4-carbamoyl-6-[2-carboxy-6-(hydroxymethyl)phenyl]-3-(2,4-dichlorophenyl)-1-oxo-2-[(1S,2S)-2-(sulfinatoamino)cyclohexyl]-3,4-dihydroisoquinoline
• SMILES: NC(=O)[C@@H]1c2cc(-c3c(CO)cccc3C(=O)O)ccc2C(=O)N([C@H]2CCCC[C@@H]2NS(=O)[O-])[C@H]1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C30H29Cl2N3O7S/c31-17-9-11-19(22(32)13-17)27-26(28(33)37)21-12-15(25-16(14-36)4-3-5-20(25)30(39)40)8-10-18(21)29(38)35(27)24-7-2-1-6-23(24)34-43(41)42/h3-5,8-13,23-24,26-27,34,36H,1-2,6-7,14H2,(H2,33,37)(H,39,40)(H,41,42)/p-1/t23-,24-,26+,27-/m0/s1
• InChIKey: VJCMGWYAMSBQNL-ATJLQDCWSA-M
• XLogP: 4.31
• TPSA: 173.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.54
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-carbamoyl-6-[2-carboxy-6-(hydroxymethyl)phenyl]-3-(2,4-dichlorophenyl)-1-oxo-2-[(1S,2S)-2-(sulfinatoamino)cyclohexyl]-3,4-dihydroisoquinoline?

The IUPAC name of (3R,4R)-4-carbamoyl-6-[2-carboxy-6-(hydroxymethyl)phenyl]-3-(2,4-dichlorophenyl)-1-oxo-2-[(1S,2S)-2-(sulfinatoamino)cyclohexyl]-3,4-dihydroisoquinoline (CID 137390344) is (3R,4R)-4-carbamoyl-6-[2-carboxy-6-(hydroxymethyl)phenyl]-3-(2,4-dichlorophenyl)-1-oxo-2-[(1S,2S)-2-(sulfinatoamino)cyclohexyl]-3,4-dihydroisoquinoline.

What is the SMILES notation for (3R,4R)-4-carbamoyl-6-[2-carboxy-6-(hydroxymethyl)phenyl]-3-(2,4-dichlorophenyl)-1-oxo-2-[(1S,2S)-2-(sulfinatoamino)cyclohexyl]-3,4-dihydroisoquinoline?

The canonical SMILES for (3R,4R)-4-carbamoyl-6-[2-carboxy-6-(hydroxymethyl)phenyl]-3-(2,4-dichlorophenyl)-1-oxo-2-[(1S,2S)-2-(sulfinatoamino)cyclohexyl]-3,4-dihydroisoquinoline is NC(=O)[C@@H]1c2cc(-c3c(CO)cccc3C(=O)O)ccc2C(=O)N([C@H]2CCCC[C@@H]2NS(=O)[O-])[C@H]1c1ccc(Cl)cc1Cl.

What is the InChIKey of (3R,4R)-4-carbamoyl-6-[2-carboxy-6-(hydroxymethyl)phenyl]-3-(2,4-dichlorophenyl)-1-oxo-2-[(1S,2S)-2-(sulfinatoamino)cyclohexyl]-3,4-dihydroisoquinoline?

The InChIKey is VJCMGWYAMSBQNL-ATJLQDCWSA-M. The full InChI is InChI=1S/C30H29Cl2N3O7S/c31-17-9-11-19(22(32)13-17)27-26(28(33)37)21-12-15(25-16(14-36)4-3-5-20(25)30(39)40)8-10-18(21)29(38)35(27)24-7-2-1-6-23(24)34-43(41)42/h3-5,8-13,23-24,26-27,34,36H,1-2,6-7,14H2,(H2,33,37)(H,39,40)(H,41,42)/p-1/t23-,24-,26+,27-/m0/s1.

What are the key properties of (3R,4R)-4-carbamoyl-6-[2-carboxy-6-(hydroxymethyl)phenyl]-3-(2,4-dichlorophenyl)-1-oxo-2-[(1S,2S)-2-(sulfinatoamino)cyclohexyl]-3,4-dihydroisoquinoline?

(3R,4R)-4-carbamoyl-6-[2-carboxy-6-(hydroxymethyl)phenyl]-3-(2,4-dichlorophenyl)-1-oxo-2-[(1S,2S)-2-(sulfinatoamino)cyclohexyl]-3,4-dihydroisoquinoline has a molecular weight of 645.54 g/mol, XLogP of 4.31, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-4-carbamoyl-6-[2-carboxy-6-(hydroxymethyl)phenyl]-3-(2,4-dichlorophenyl)-1-oxo-2-[(1S,2S)-2-(sulfinatoamino)cyclohexyl]-3,4-dihydroisoquinoline is sourced from PubChem (CID 137390344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).