(10S)-2-benzamido-N-[(2S)-1-(5,7-dichloro-1,3-benzoxazol-2-yl)-4,4-dihydroxy-1-oxobutan-2-yl]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide

C27H26Cl2N6O8 — CID 59947710

About (10S)-2-benzamido-N-[(2S)-1-(5,7-dichloro-1,3-benzoxazol-2-yl)-4,4-dihydroxy-1-oxobutan-2-yl]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide

(10S)-2-benzamido-N-[(2S)-1-(5,7-dichloro-1,3-benzoxazol-2-yl)-4,4-dihydroxy-1-oxobutan-2-yl]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide (PubChem CID 59947710) has the molecular formula C27H26Cl2N6O8 and a molecular weight of 633.45 g/mol. Its IUPAC name is (10S)-2-benzamido-N-[(2S)-1-(5,7-dichloro-1,3-benzoxazol-2-yl)-4,4-dihydroxy-1-oxobutan-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-benzamido-N-[(2S)-1-(5,7-dichloro-1,3-benzoxazol-2-yl)-4,4-dihydroxy-1-oxobutan-2-yl]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide
• PubChem CID: 59947710
• Molecular Formula: C27H26Cl2N6O8
• Molecular Weight: 633.45 g/mol
• Exact Mass: 632.12
• IUPAC Name: (10S)-2-benzamido-N-[(2S)-1-(5,7-dichloro-1,3-benzoxazol-2-yl)-4,4-dihydroxy-1-oxobutan-2-yl]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide
• SMILES: O=C(NN1CCC(=O)N2CCC[C@@H](C(=O)N[C@@H](CC(O)O)C(=O)c3nc4cc(Cl)cc(Cl)c4o3)N2C1=O)c1ccccc1
• InChI: InChI=1S/C27H26Cl2N6O8/c28-15-11-16(29)23-18(12-15)31-26(43-23)22(39)17(13-21(37)38)30-25(41)19-7-4-9-34-20(36)8-10-33(27(42)35(19)34)32-24(40)14-5-2-1-3-6-14/h1-3,5-6,11-12,17,19,21,37-38H,4,7-10,13H2,(H,30,41)(H,32,40)/t17-,19-/m0/s1
• InChIKey: KOYLNCNGHXELPB-HKUYNNGSSA-N
• XLogP: 1.88
• TPSA: 185.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.45
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (10S)-2-benzamido-N-[(2S)-1-(5,7-dichloro-1,3-benzoxazol-2-yl)-4,4-dihydroxy-1-oxobutan-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-benzamido-N-[(2S)-1-(5,7-dichloro-1,3-benzoxazol-2-yl)-4,4-dihydroxy-1-oxobutan-2-yl]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide (CID 59947710) is (10S)-2-benzamido-N-[(2S)-1-(5,7-dichloro-1,3-benzoxazol-2-yl)-4,4-dihydroxy-1-oxobutan-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-benzamido-N-[(2S)-1-(5,7-dichloro-1,3-benzoxazol-2-yl)-4,4-dihydroxy-1-oxobutan-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-benzamido-N-[(2S)-1-(5,7-dichloro-1,3-benzoxazol-2-yl)-4,4-dihydroxy-1-oxobutan-2-yl]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide is O=C(NN1CCC(=O)N2CCC[C@@H](C(=O)N[C@@H](CC(O)O)C(=O)c3nc4cc(Cl)cc(Cl)c4o3)N2C1=O)c1ccccc1.

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

The InChIKey is KOYLNCNGHXELPB-HKUYNNGSSA-N. The full InChI is InChI=1S/C27H26Cl2N6O8/c28-15-11-16(29)23-18(12-15)31-26(43-23)22(39)17(13-21(37)38)30-25(41)19-7-4-9-34-20(36)8-10-33(27(42)35(19)34)32-24(40)14-5-2-1-3-6-14/h1-3,5-6,11-12,17,19,21,37-38H,4,7-10,13H2,(H,30,41)(H,32,40)/t17-,19-/m0/s1.

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

(10S)-2-benzamido-N-[(2S)-1-(5,7-dichloro-1,3-benzoxazol-2-yl)-4,4-dihydroxy-1-oxobutan-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 633.45 g/mol, XLogP of 1.88, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (10S)-2-benzamido-N-[(2S)-1-(5,7-dichloro-1,3-benzoxazol-2-yl)-4,4-dihydroxy-1-oxobutan-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 59947710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).