tert-butyl (4S,7S)-7-[[(2S)-4-(4-aminophenyl)-1-decoxy-1-oxobutan-2-yl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate

C34H56N4O5 — CID 70403498

About tert-butyl (4S,7S)-7-[[(2S)-4-(4-aminophenyl)-1-decoxy-1-oxobutan-2-yl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate

tert-butyl (4S,7S)-7-[[(2S)-4-(4-aminophenyl)-1-decoxy-1-oxobutan-2-yl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate (PubChem CID 70403498) has the molecular formula C34H56N4O5 and a molecular weight of 600.85 g/mol. Its IUPAC name is tert-butyl (4S,7S)-7-[[(2S)-4-(4-aminophenyl)-1-decoxy-1-oxobutan-2-yl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4S,7S)-7-[[(2S)-4-(4-aminophenyl)-1-decoxy-1-oxobutan-2-yl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate
• PubChem CID: 70403498
• Molecular Formula: C34H56N4O5
• Molecular Weight: 600.85 g/mol
• Exact Mass: 600.43
• IUPAC Name: tert-butyl (4S,7S)-7-[[(2S)-4-(4-aminophenyl)-1-decoxy-1-oxobutan-2-yl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate
• SMILES: CCCCCCCCCCOC(=O)[C@H](CCc1ccc(N)cc1)N[C@H]1CCCN2CCC[C@@H](C(=O)OC(C)(C)C)N2C1=O
• InChI: InChI=1S/C34H56N4O5/c1-5-6-7-8-9-10-11-12-25-42-32(40)29(22-19-26-17-20-27(35)21-18-26)36-28-15-13-23-37-24-14-16-30(38(37)31(28)39)33(41)43-34(2,3)4/h17-18,20-21,28-30,36H,5-16,19,22-25,35H2,1-4H3/t28-,29-,30-/m0/s1
• InChIKey: DJBXGOZUBRWACJ-DTXPUJKBSA-N
• XLogP: 5.56
• TPSA: 114.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.85
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,7S)-7-[[(2S)-4-(4-aminophenyl)-1-decoxy-1-oxobutan-2-yl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate?

The IUPAC name of tert-butyl (4S,7S)-7-[[(2S)-4-(4-aminophenyl)-1-decoxy-1-oxobutan-2-yl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate (CID 70403498) is tert-butyl (4S,7S)-7-[[(2S)-4-(4-aminophenyl)-1-decoxy-1-oxobutan-2-yl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate.

What is the SMILES notation for tert-butyl (4S,7S)-7-[[(2S)-4-(4-aminophenyl)-1-decoxy-1-oxobutan-2-yl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate?

The canonical SMILES for tert-butyl (4S,7S)-7-[[(2S)-4-(4-aminophenyl)-1-decoxy-1-oxobutan-2-yl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate is CCCCCCCCCCOC(=O)[C@H](CCc1ccc(N)cc1)N[C@H]1CCCN2CCC[C@@H](C(=O)OC(C)(C)C)N2C1=O.

What is the InChIKey of tert-butyl (4S,7S)-7-[[(2S)-4-(4-aminophenyl)-1-decoxy-1-oxobutan-2-yl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate?

The InChIKey is DJBXGOZUBRWACJ-DTXPUJKBSA-N. The full InChI is InChI=1S/C34H56N4O5/c1-5-6-7-8-9-10-11-12-25-42-32(40)29(22-19-26-17-20-27(35)21-18-26)36-28-15-13-23-37-24-14-16-30(38(37)31(28)39)33(41)43-34(2,3)4/h17-18,20-21,28-30,36H,5-16,19,22-25,35H2,1-4H3/t28-,29-,30-/m0/s1.

What are the key properties of tert-butyl (4S,7S)-7-[[(2S)-4-(4-aminophenyl)-1-decoxy-1-oxobutan-2-yl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate?

tert-butyl (4S,7S)-7-[[(2S)-4-(4-aminophenyl)-1-decoxy-1-oxobutan-2-yl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate has a molecular weight of 600.85 g/mol, XLogP of 5.56, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S,7S)-7-[[(2S)-4-(4-aminophenyl)-1-decoxy-1-oxobutan-2-yl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate is sourced from PubChem (CID 70403498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).