(10S)-2-(3-cyclohexylpropanoylamino)-N-[(2S)-1,4-dioxopentan-2-yl]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide

C23H35N5O6 — CID 59960925

About (10S)-2-(3-cyclohexylpropanoylamino)-N-[(2S)-1,4-dioxopentan-2-yl]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide

(10S)-2-(3-cyclohexylpropanoylamino)-N-[(2S)-1,4-dioxopentan-2-yl]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide (PubChem CID 59960925) has the molecular formula C23H35N5O6 and a molecular weight of 477.56 g/mol. Its IUPAC name is (10S)-2-(3-cyclohexylpropanoylamino)-N-[(2S)-1,4-dioxopentan-2-yl]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide.

Molecular Properties

• Compound Name: (10S)-2-(3-cyclohexylpropanoylamino)-N-[(2S)-1,4-dioxopentan-2-yl]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide
• PubChem CID: 59960925
• Molecular Formula: C23H35N5O6
• Molecular Weight: 477.56 g/mol
• Exact Mass: 477.26
• IUPAC Name: (10S)-2-(3-cyclohexylpropanoylamino)-N-[(2S)-1,4-dioxopentan-2-yl]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide
• SMILES: CC(=O)C[C@@H](C=O)NC(=O)[C@@H]1CCCN2C(=O)CCN(NC(=O)CCC3CCCCC3)C(=O)N12
• InChI: InChI=1S/C23H35N5O6/c1-16(30)14-18(15-29)24-22(33)19-8-5-12-27-21(32)11-13-26(23(34)28(19)27)25-20(31)10-9-17-6-3-2-4-7-17/h15,17-19H,2-14H2,1H3,(H,24,33)(H,25,31)/t18-,19-/m0/s1
• InChIKey: MHPTVZMNBFSXKI-OALUTQOASA-N
• XLogP: 1.07
• TPSA: 136.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.56
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (10S)-2-(3-cyclohexylpropanoylamino)-N-[(2S)-1,4-dioxopentan-2-yl]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide?

The IUPAC name of (10S)-2-(3-cyclohexylpropanoylamino)-N-[(2S)-1,4-dioxopentan-2-yl]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide (CID 59960925) is (10S)-2-(3-cyclohexylpropanoylamino)-N-[(2S)-1,4-dioxopentan-2-yl]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide.

What is the SMILES notation for (10S)-2-(3-cyclohexylpropanoylamino)-N-[(2S)-1,4-dioxopentan-2-yl]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide?

The canonical SMILES for (10S)-2-(3-cyclohexylpropanoylamino)-N-[(2S)-1,4-dioxopentan-2-yl]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide is CC(=O)C[C@@H](C=O)NC(=O)[C@@H]1CCCN2C(=O)CCN(NC(=O)CCC3CCCCC3)C(=O)N12.

What is the InChIKey of (10S)-2-(3-cyclohexylpropanoylamino)-N-[(2S)-1,4-dioxopentan-2-yl]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide?

The InChIKey is MHPTVZMNBFSXKI-OALUTQOASA-N. The full InChI is InChI=1S/C23H35N5O6/c1-16(30)14-18(15-29)24-22(33)19-8-5-12-27-21(32)11-13-26(23(34)28(19)27)25-20(31)10-9-17-6-3-2-4-7-17/h15,17-19H,2-14H2,1H3,(H,24,33)(H,25,31)/t18-,19-/m0/s1.

What are the key properties of (10S)-2-(3-cyclohexylpropanoylamino)-N-[(2S)-1,4-dioxopentan-2-yl]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide?

(10S)-2-(3-cyclohexylpropanoylamino)-N-[(2S)-1,4-dioxopentan-2-yl]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide has a molecular weight of 477.56 g/mol, XLogP of 1.07, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (10S)-2-(3-cyclohexylpropanoylamino)-N-[(2S)-1,4-dioxopentan-2-yl]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide is sourced from PubChem (CID 59960925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).