tert-butyl 2-amino-4-[(1R)-1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(phenoxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoate

C34H40ClN5O6 — CID 86672193

About tert-butyl 2-amino-4-[(1R)-1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(phenoxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoate

tert-butyl 2-amino-4-[(1R)-1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(phenoxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoate (PubChem CID 86672193) has the molecular formula C34H40ClN5O6 and a molecular weight of 650.18 g/mol. Its IUPAC name is tert-butyl 2-amino-4-[(1R)-1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(phenoxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoate.

Molecular Properties

• Compound Name: tert-butyl 2-amino-4-[(1R)-1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(phenoxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoate
• PubChem CID: 86672193
• Molecular Formula: C34H40ClN5O6
• Molecular Weight: 650.18 g/mol
• Exact Mass: 649.27
• IUPAC Name: tert-butyl 2-amino-4-[(1R)-1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(phenoxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoate
• SMILES: CC[C@@H](NC(=O)N1CC(NOc2ccccc2)=NC[C@@H](Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)OC(C)(C)C)c(N)c1
• InChI: InChI=1S/C34H40ClN5O6/c1-6-28(21-12-14-26(27(36)18-21)32(42)45-34(2,3)4)38-33(43)40-20-30(39-46-25-10-8-7-9-11-25)37-19-23(31(40)41)16-22-17-24(35)13-15-29(22)44-5/h7-15,17-18,23,28H,6,16,19-20,36H2,1-5H3,(H,37,39)(H,38,43)/t23-,28-/m1/s1
• InChIKey: YOHCHQCLZLQYIP-QDPGVEIFSA-N
• XLogP: 5.73
• TPSA: 144.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.18
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-4-[(1R)-1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(phenoxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoate?

The IUPAC name of tert-butyl 2-amino-4-[(1R)-1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(phenoxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoate (CID 86672193) is tert-butyl 2-amino-4-[(1R)-1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(phenoxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoate.

What is the SMILES notation for tert-butyl 2-amino-4-[(1R)-1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(phenoxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoate?

The canonical SMILES for tert-butyl 2-amino-4-[(1R)-1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(phenoxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoate is CC[C@@H](NC(=O)N1CC(NOc2ccccc2)=NC[C@@H](Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)OC(C)(C)C)c(N)c1.

What is the InChIKey of tert-butyl 2-amino-4-[(1R)-1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(phenoxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoate?

The InChIKey is YOHCHQCLZLQYIP-QDPGVEIFSA-N. The full InChI is InChI=1S/C34H40ClN5O6/c1-6-28(21-12-14-26(27(36)18-21)32(42)45-34(2,3)4)38-33(43)40-20-30(39-46-25-10-8-7-9-11-25)37-19-23(31(40)41)16-22-17-24(35)13-15-29(22)44-5/h7-15,17-18,23,28H,6,16,19-20,36H2,1-5H3,(H,37,39)(H,38,43)/t23-,28-/m1/s1.

What are the key properties of tert-butyl 2-amino-4-[(1R)-1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(phenoxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoate?

tert-butyl 2-amino-4-[(1R)-1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(phenoxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoate has a molecular weight of 650.18 g/mol, XLogP of 5.73, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-amino-4-[(1R)-1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(phenoxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoate is sourced from PubChem (CID 86672193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).