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

C25H31N5O8 — CID 59947823

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

(3S)-3-[[(4S,7S)-7-[[4-(2-methylpropanoylamino)benzoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 59947823) has the molecular formula C25H31N5O8 and a molecular weight of 529.55 g/mol. Its IUPAC name is (3S)-3-[[(4S,7S)-7-[[4-(2-methylpropanoylamino)benzoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(4S,7S)-7-[[4-(2-methylpropanoylamino)benzoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
• PubChem CID: 59947823
• Molecular Formula: C25H31N5O8
• Molecular Weight: 529.55 g/mol
• Exact Mass: 529.22
• IUPAC Name: (3S)-3-[[(4S,7S)-7-[[4-(2-methylpropanoylamino)benzoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
• SMILES: CC(C)C(=O)Nc1ccc(C(=O)N[C@H]2CCC(=O)N3CCC[C@@H](C(=O)N[C@H](C=O)CC(=O)O)N3C2=O)cc1
• InChI: InChI=1S/C25H31N5O8/c1-14(2)22(35)26-16-7-5-15(6-8-16)23(36)28-18-9-10-20(32)29-11-3-4-19(30(29)25(18)38)24(37)27-17(13-31)12-21(33)34/h5-8,13-14,17-19H,3-4,9-12H2,1-2H3,(H,26,35)(H,27,37)(H,28,36)(H,33,34)/t17-,18-,19-/m0/s1
• InChIKey: XPIRFLDYTHMBJX-FHWLQOOXSA-N
• XLogP: 0.07
• TPSA: 182.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.55
LogP ≤ 5	0.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S)-3-[[(4S,7S)-7-[[4-(2-methylpropanoylamino)benzoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid (CID 59947823) is (3S)-3-[[(4S,7S)-7-[[4-(2-methylpropanoylamino)benzoyl]amino]-6,10-dioxo-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 (3S)-3-[[(4S,7S)-7-[[4-(2-methylpropanoylamino)benzoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(4S,7S)-7-[[4-(2-methylpropanoylamino)benzoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid is CC(C)C(=O)Nc1ccc(C(=O)N[C@H]2CCC(=O)N3CCC[C@@H](C(=O)N[C@H](C=O)CC(=O)O)N3C2=O)cc1.

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

The InChIKey is XPIRFLDYTHMBJX-FHWLQOOXSA-N. The full InChI is InChI=1S/C25H31N5O8/c1-14(2)22(35)26-16-7-5-15(6-8-16)23(36)28-18-9-10-20(32)29-11-3-4-19(30(29)25(18)38)24(37)27-17(13-31)12-21(33)34/h5-8,13-14,17-19H,3-4,9-12H2,1-2H3,(H,26,35)(H,27,37)(H,28,36)(H,33,34)/t17-,18-,19-/m0/s1.

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

(3S)-3-[[(4S,7S)-7-[[4-(2-methylpropanoylamino)benzoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 529.55 g/mol, XLogP of 0.07, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(4S,7S)-7-[[4-(2-methylpropanoylamino)benzoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 59947823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).