(4S,7S)-10-methylidene-6-oxo-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(3S)-3-[[(4S,7S)-10-methylidene-6-oxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid

C55H66N8O12 — CID 123925512

About (4S,7S)-10-methylidene-6-oxo-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(3S)-3-[[(4S,7S)-10-methylidene-6-oxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid

(4S,7S)-10-methylidene-6-oxo-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(3S)-3-[[(4S,7S)-10-methylidene-6-oxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 123925512) has the molecular formula C55H66N8O12 and a molecular weight of 1031.18 g/mol. Its IUPAC name is (4S,7S)-10-methylidene-6-oxo-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(3S)-3-[[(4S,7S)-10-methylidene-6-oxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (4S,7S)-10-methylidene-6-oxo-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(3S)-3-[[(4S,7S)-10-methylidene-6-oxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
• PubChem CID: 123925512
• Molecular Formula: C55H66N8O12
• Molecular Weight: 1031.18 g/mol
• Exact Mass: 1030.48
• IUPAC Name: (4S,7S)-10-methylidene-6-oxo-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(3S)-3-[[(4S,7S)-10-methylidene-6-oxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
• SMILES: C=C1CC[C@H](NC(=O)CCc2ccccc2)C(=O)N2[C@H](C(=O)N[C@H](C=O)CC(=O)O)CCCN12.C=C1CC[C@H](NC(=O)CCc2ccccc2)C(=O)N2[C@H](C(=O)N[C@H]3CC(=O)OC3OCc3ccccc3)CCCN12
• InChI: InChI=1S/C31H36N4O6.C24H30N4O6/c1-21-14-16-24(32-27(36)17-15-22-9-4-2-5-10-22)30(39)35-26(13-8-18-34(21)35)29(38)33-25-19-28(37)41-31(25)40-20-23-11-6-3-7-12-23;1-16-9-11-19(26-21(30)12-10-17-6-3-2-4-7-17)24(34)28-20(8-5-13-27(16)28)23(33)25-18(15-29)14-22(31)32/h2-7,9-12,24-26,31H,1,8,13-20H2,(H,32,36)(H,33,38);2-4,6-7,15,18-20H,1,5,8-14H2,(H,25,33)(H,26,30)(H,31,32)/t24-,25-,26-,31?;18-,19-,20-/m00/s1
• InChIKey: PWPFZTLOWWUTAX-BAQXBZQQSA-N
• XLogP: 3.37
• TPSA: 253.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1031.18
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,7S)-10-methylidene-6-oxo-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(3S)-3-[[(4S,7S)-10-methylidene-6-oxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid?

The IUPAC name of (4S,7S)-10-methylidene-6-oxo-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(3S)-3-[[(4S,7S)-10-methylidene-6-oxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid (CID 123925512) is (4S,7S)-10-methylidene-6-oxo-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(3S)-3-[[(4S,7S)-10-methylidene-6-oxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (4S,7S)-10-methylidene-6-oxo-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(3S)-3-[[(4S,7S)-10-methylidene-6-oxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (4S,7S)-10-methylidene-6-oxo-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(3S)-3-[[(4S,7S)-10-methylidene-6-oxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid is C=C1CC[C@H](NC(=O)CCc2ccccc2)C(=O)N2[C@H](C(=O)N[C@H](C=O)CC(=O)O)CCCN12.C=C1CC[C@H](NC(=O)CCc2ccccc2)C(=O)N2[C@H](C(=O)N[C@H]3CC(=O)OC3OCc3ccccc3)CCCN12.

What is the InChIKey of (4S,7S)-10-methylidene-6-oxo-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(3S)-3-[[(4S,7S)-10-methylidene-6-oxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid?

The InChIKey is PWPFZTLOWWUTAX-BAQXBZQQSA-N. The full InChI is InChI=1S/C31H36N4O6.C24H30N4O6/c1-21-14-16-24(32-27(36)17-15-22-9-4-2-5-10-22)30(39)35-26(13-8-18-34(21)35)29(38)33-25-19-28(37)41-31(25)40-20-23-11-6-3-7-12-23;1-16-9-11-19(26-21(30)12-10-17-6-3-2-4-7-17)24(34)28-20(8-5-13-27(16)28)23(33)25-18(15-29)14-22(31)32/h2-7,9-12,24-26,31H,1,8,13-20H2,(H,32,36)(H,33,38);2-4,6-7,15,18-20H,1,5,8-14H2,(H,25,33)(H,26,30)(H,31,32)/t24-,25-,26-,31?;18-,19-,20-/m00/s1.

What are the key properties of (4S,7S)-10-methylidene-6-oxo-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(3S)-3-[[(4S,7S)-10-methylidene-6-oxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid?

(4S,7S)-10-methylidene-6-oxo-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(3S)-3-[[(4S,7S)-10-methylidene-6-oxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 1031.18 g/mol, XLogP of 3.37, 18 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S)-10-methylidene-6-oxo-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(3S)-3-[[(4S,7S)-10-methylidene-6-oxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 123925512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).