(3R,4R)-N-[3-amino-4-(hydroxyamino)butan-2-yl]-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C27H35Cl2N5O5S — CID 130193388

About (3R,4R)-N-[3-amino-4-(hydroxyamino)butan-2-yl]-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

(3R,4R)-N-[3-amino-4-(hydroxyamino)butan-2-yl]-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 130193388) has the molecular formula C27H35Cl2N5O5S and a molecular weight of 612.58 g/mol. Its IUPAC name is (3R,4R)-N-[3-amino-4-(hydroxyamino)butan-2-yl]-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: (3R,4R)-N-[3-amino-4-(hydroxyamino)butan-2-yl]-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 130193388
• Molecular Formula: C27H35Cl2N5O5S
• Molecular Weight: 612.58 g/mol
• Exact Mass: 611.17
• IUPAC Name: (3R,4R)-N-[3-amino-4-(hydroxyamino)butan-2-yl]-3-(2,4-dichlorophenyl)-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)C(N)CNO
• InChI: InChI=1S/C27H35Cl2N5O5S/c1-15(21(30)14-31-37)32-26(35)24-17-7-3-4-8-18(17)27(36)34(25(24)19-12-11-16(28)13-20(19)29)23-10-6-5-9-22(23)33-40(2,38)39/h3-4,7-8,11-13,15,21-25,31,33,37H,5-6,9-10,14,30H2,1-2H3,(H,32,35)/t15?,21?,22-,23-,24+,25-/m0/s1
• InChIKey: WJQPDKWYQWFQOP-OXMQAOGHSA-N
• XLogP: 2.95
• TPSA: 153.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.58
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N-[3-amino-4-(hydroxyamino)butan-2-yl]-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of (3R,4R)-N-[3-amino-4-(hydroxyamino)butan-2-yl]-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 130193388) is (3R,4R)-N-[3-amino-4-(hydroxyamino)butan-2-yl]-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

What is the SMILES notation for (3R,4R)-N-[3-amino-4-(hydroxyamino)butan-2-yl]-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The canonical SMILES for (3R,4R)-N-[3-amino-4-(hydroxyamino)butan-2-yl]-3-(2,4-dichlorophenyl)-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)C(N)CNO.

What is the InChIKey of (3R,4R)-N-[3-amino-4-(hydroxyamino)butan-2-yl]-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The InChIKey is WJQPDKWYQWFQOP-OXMQAOGHSA-N. The full InChI is InChI=1S/C27H35Cl2N5O5S/c1-15(21(30)14-31-37)32-26(35)24-17-7-3-4-8-18(17)27(36)34(25(24)19-12-11-16(28)13-20(19)29)23-10-6-5-9-22(23)33-40(2,38)39/h3-4,7-8,11-13,15,21-25,31,33,37H,5-6,9-10,14,30H2,1-2H3,(H,32,35)/t15?,21?,22-,23-,24+,25-/m0/s1.

What are the key properties of (3R,4R)-N-[3-amino-4-(hydroxyamino)butan-2-yl]-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

(3R,4R)-N-[3-amino-4-(hydroxyamino)butan-2-yl]-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 612.58 g/mol, XLogP of 2.95, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-N-[3-amino-4-(hydroxyamino)butan-2-yl]-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 130193388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).