(3S)-3-[[(4S,7S)-7-[[4-[1-(4-hydroxyphenyl)ethenoxy]benzoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;hydrate

C29H32N4O10 — CID 158777803

About (3S)-3-[[(4S,7S)-7-[[4-[1-(4-hydroxyphenyl)ethenoxy]benzoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;hydrate

(3S)-3-[[(4S,7S)-7-[[4-[1-(4-hydroxyphenyl)ethenoxy]benzoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;hydrate (PubChem CID 158777803) has the molecular formula C29H32N4O10 and a molecular weight of 596.59 g/mol. Its IUPAC name is (3S)-3-[[(4S,7S)-7-[[4-[1-(4-hydroxyphenyl)ethenoxy]benzoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;hydrate.

Molecular Properties

• Compound Name: (3S)-3-[[(4S,7S)-7-[[4-[1-(4-hydroxyphenyl)ethenoxy]benzoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;hydrate
• PubChem CID: 158777803
• Molecular Formula: C29H32N4O10
• Molecular Weight: 596.59 g/mol
• Exact Mass: 596.21
• IUPAC Name: (3S)-3-[[(4S,7S)-7-[[4-[1-(4-hydroxyphenyl)ethenoxy]benzoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;hydrate
• SMILES: C=C(Oc1ccc(C(=O)N[C@H]2CCC(=O)N3CCC[C@@H](C(=O)N[C@H](C=O)CC(=O)O)N3C2=O)cc1)c1ccc(O)cc1.O
• InChI: InChI=1S/C29H30N4O9.H2O/c1-17(18-4-8-21(35)9-5-18)42-22-10-6-19(7-11-22)27(39)31-23-12-13-25(36)32-14-2-3-24(33(32)29(23)41)28(40)30-20(16-34)15-26(37)38;/h4-11,16,20,23-24,35H,1-3,12-15H2,(H,30,40)(H,31,39)(H,37,38);1H2/t20-,23-,24-;/m0./s1
• InChIKey: IOJRNRCUKFUGAK-XTJSEDJZSA-N
• XLogP: 0.40
• TPSA: 214.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.59
LogP ≤ 5	0.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(4S,7S)-7-[[4-[1-(4-hydroxyphenyl)ethenoxy]benzoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;hydrate?

The IUPAC name of (3S)-3-[[(4S,7S)-7-[[4-[1-(4-hydroxyphenyl)ethenoxy]benzoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;hydrate (CID 158777803) is (3S)-3-[[(4S,7S)-7-[[4-[1-(4-hydroxyphenyl)ethenoxy]benzoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;hydrate.

What is the SMILES notation for (3S)-3-[[(4S,7S)-7-[[4-[1-(4-hydroxyphenyl)ethenoxy]benzoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;hydrate?

The canonical SMILES for (3S)-3-[[(4S,7S)-7-[[4-[1-(4-hydroxyphenyl)ethenoxy]benzoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;hydrate is C=C(Oc1ccc(C(=O)N[C@H]2CCC(=O)N3CCC[C@@H](C(=O)N[C@H](C=O)CC(=O)O)N3C2=O)cc1)c1ccc(O)cc1.O.

What is the InChIKey of (3S)-3-[[(4S,7S)-7-[[4-[1-(4-hydroxyphenyl)ethenoxy]benzoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;hydrate?

The InChIKey is IOJRNRCUKFUGAK-XTJSEDJZSA-N. The full InChI is InChI=1S/C29H30N4O9.H2O/c1-17(18-4-8-21(35)9-5-18)42-22-10-6-19(7-11-22)27(39)31-23-12-13-25(36)32-14-2-3-24(33(32)29(23)41)28(40)30-20(16-34)15-26(37)38;/h4-11,16,20,23-24,35H,1-3,12-15H2,(H,30,40)(H,31,39)(H,37,38);1H2/t20-,23-,24-;/m0./s1.

What are the key properties of (3S)-3-[[(4S,7S)-7-[[4-[1-(4-hydroxyphenyl)ethenoxy]benzoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;hydrate?

(3S)-3-[[(4S,7S)-7-[[4-[1-(4-hydroxyphenyl)ethenoxy]benzoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;hydrate has a molecular weight of 596.59 g/mol, XLogP of 0.40, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(4S,7S)-7-[[4-[1-(4-hydroxyphenyl)ethenoxy]benzoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;hydrate is sourced from PubChem (CID 158777803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).