tert-butyl 2-amino-4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-4-[(2,4,6-trimethoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]amino]propyl]benzoate

C38H47ClN4O9 — CID 66934849

About tert-butyl 2-amino-4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-4-[(2,4,6-trimethoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]amino]propyl]benzoate

tert-butyl 2-amino-4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-4-[(2,4,6-trimethoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]amino]propyl]benzoate (PubChem CID 66934849) has the molecular formula C38H47ClN4O9 and a molecular weight of 739.27 g/mol. Its IUPAC name is tert-butyl 2-amino-4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-4-[(2,4,6-trimethoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]amino]propyl]benzoate.

Molecular Properties

• Compound Name: tert-butyl 2-amino-4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-4-[(2,4,6-trimethoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]amino]propyl]benzoate
• PubChem CID: 66934849
• Molecular Formula: C38H47ClN4O9
• Molecular Weight: 739.27 g/mol
• Exact Mass: 738.30
• IUPAC Name: tert-butyl 2-amino-4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-4-[(2,4,6-trimethoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]amino]propyl]benzoate
• SMILES: CC[C@@H](NC(=O)N1CC(=O)N(Cc2c(OC)cc(OC)cc2OC)C[C@H](Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)OC(C)(C)C)c(N)c1
• InChI: InChI=1S/C38H47ClN4O9/c1-9-30(22-10-12-27(29(40)16-22)36(46)52-38(2,3)4)41-37(47)43-21-34(44)42(20-28-32(50-7)17-26(48-5)18-33(28)51-8)19-24(35(43)45)14-23-15-25(39)11-13-31(23)49-6/h10-13,15-18,24,30H,9,14,19-21,40H2,1-8H3,(H,41,47)/t24-,30+/m0/s1
• InChIKey: CRNQCXXMMAJSFS-QABMSTFYSA-N
• XLogP: 5.80
• TPSA: 158.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.27
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-4-[(2,4,6-trimethoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]amino]propyl]benzoate?

The IUPAC name of tert-butyl 2-amino-4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-4-[(2,4,6-trimethoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]amino]propyl]benzoate (CID 66934849) is tert-butyl 2-amino-4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-4-[(2,4,6-trimethoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]amino]propyl]benzoate.

What is the SMILES notation for tert-butyl 2-amino-4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-4-[(2,4,6-trimethoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]amino]propyl]benzoate?

The canonical SMILES for tert-butyl 2-amino-4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-4-[(2,4,6-trimethoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]amino]propyl]benzoate is CC[C@@H](NC(=O)N1CC(=O)N(Cc2c(OC)cc(OC)cc2OC)C[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-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-4-[(2,4,6-trimethoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]amino]propyl]benzoate?

The InChIKey is CRNQCXXMMAJSFS-QABMSTFYSA-N. The full InChI is InChI=1S/C38H47ClN4O9/c1-9-30(22-10-12-27(29(40)16-22)36(46)52-38(2,3)4)41-37(47)43-21-34(44)42(20-28-32(50-7)17-26(48-5)18-33(28)51-8)19-24(35(43)45)14-23-15-25(39)11-13-31(23)49-6/h10-13,15-18,24,30H,9,14,19-21,40H2,1-8H3,(H,41,47)/t24-,30+/m0/s1.

What are the key properties of tert-butyl 2-amino-4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-4-[(2,4,6-trimethoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]amino]propyl]benzoate?

tert-butyl 2-amino-4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-4-[(2,4,6-trimethoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]amino]propyl]benzoate has a molecular weight of 739.27 g/mol, XLogP of 5.80, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-amino-4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-4-[(2,4,6-trimethoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]amino]propyl]benzoate is sourced from PubChem (CID 66934849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).