(4S,7S)-7-[[3,5-dichloro-4-(hydroxymethyl)benzoyl]amino]-6,10-dioxo-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide

C29H30Cl2N4O8 — CID 59457018

About (4S,7S)-7-[[3,5-dichloro-4-(hydroxymethyl)benzoyl]amino]-6,10-dioxo-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide

(4S,7S)-7-[[3,5-dichloro-4-(hydroxymethyl)benzoyl]amino]-6,10-dioxo-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide (PubChem CID 59457018) has the molecular formula C29H30Cl2N4O8 and a molecular weight of 633.49 g/mol. Its IUPAC name is (4S,7S)-7-[[3,5-dichloro-4-(hydroxymethyl)benzoyl]amino]-6,10-dioxo-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide.

Molecular Properties

• Compound Name: (4S,7S)-7-[[3,5-dichloro-4-(hydroxymethyl)benzoyl]amino]-6,10-dioxo-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
• PubChem CID: 59457018
• Molecular Formula: C29H30Cl2N4O8
• Molecular Weight: 633.49 g/mol
• Exact Mass: 632.14
• IUPAC Name: (4S,7S)-7-[[3,5-dichloro-4-(hydroxymethyl)benzoyl]amino]-6,10-dioxo-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
• SMILES: O=C1C[C@H](NC(=O)[C@@H]2CCCN3C(=O)CC[C@H](NC(=O)c4cc(Cl)c(CO)c(Cl)c4)C(=O)N23)C(OCc2ccccc2)O1
• InChI: InChI=1S/C29H30Cl2N4O8/c30-19-11-17(12-20(31)18(19)14-36)26(39)32-21-8-9-24(37)34-10-4-7-23(35(34)28(21)41)27(40)33-22-13-25(38)43-29(22)42-15-16-5-2-1-3-6-16/h1-3,5-6,11-12,21-23,29,36H,4,7-10,13-15H2,(H,32,39)(H,33,40)/t21-,22-,23-,29?/m0/s1
• InChIKey: JUISHLXONGOBHG-AXZMOJIBSA-N
• XLogP: 2.09
• TPSA: 154.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.49
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4S,7S)-7-[[3,5-dichloro-4-(hydroxymethyl)benzoyl]amino]-6,10-dioxo-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide?

The IUPAC name of (4S,7S)-7-[[3,5-dichloro-4-(hydroxymethyl)benzoyl]amino]-6,10-dioxo-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide (CID 59457018) is (4S,7S)-7-[[3,5-dichloro-4-(hydroxymethyl)benzoyl]amino]-6,10-dioxo-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide.

What is the SMILES notation for (4S,7S)-7-[[3,5-dichloro-4-(hydroxymethyl)benzoyl]amino]-6,10-dioxo-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide?

The canonical SMILES for (4S,7S)-7-[[3,5-dichloro-4-(hydroxymethyl)benzoyl]amino]-6,10-dioxo-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide is O=C1C[C@H](NC(=O)[C@@H]2CCCN3C(=O)CC[C@H](NC(=O)c4cc(Cl)c(CO)c(Cl)c4)C(=O)N23)C(OCc2ccccc2)O1.

What is the InChIKey of (4S,7S)-7-[[3,5-dichloro-4-(hydroxymethyl)benzoyl]amino]-6,10-dioxo-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide?

The InChIKey is JUISHLXONGOBHG-AXZMOJIBSA-N. The full InChI is InChI=1S/C29H30Cl2N4O8/c30-19-11-17(12-20(31)18(19)14-36)26(39)32-21-8-9-24(37)34-10-4-7-23(35(34)28(21)41)27(40)33-22-13-25(38)43-29(22)42-15-16-5-2-1-3-6-16/h1-3,5-6,11-12,21-23,29,36H,4,7-10,13-15H2,(H,32,39)(H,33,40)/t21-,22-,23-,29?/m0/s1.

What are the key properties of (4S,7S)-7-[[3,5-dichloro-4-(hydroxymethyl)benzoyl]amino]-6,10-dioxo-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide?

(4S,7S)-7-[[3,5-dichloro-4-(hydroxymethyl)benzoyl]amino]-6,10-dioxo-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide has a molecular weight of 633.49 g/mol, XLogP of 2.09, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S)-7-[[3,5-dichloro-4-(hydroxymethyl)benzoyl]amino]-6,10-dioxo-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide is sourced from PubChem (CID 59457018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).