tert-butyl 4-[(1R)-1-[[(6S)-6-[(4,5-difluoro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carbonyl]amino]butyl]-2-nitrobenzoate

C29H34F2N4O8 — CID 70815335

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

tert-butyl 4-[(1R)-1-[[(6S)-6-[(4,5-difluoro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carbonyl]amino]butyl]-2-nitrobenzoate (PubChem CID 70815335) has the molecular formula C29H34F2N4O8 and a molecular weight of 604.61 g/mol. Its IUPAC name is tert-butyl 4-[(1R)-1-[[(6S)-6-[(4,5-difluoro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carbonyl]amino]butyl]-2-nitrobenzoate.

Molecular Properties

• Compound Name: tert-butyl 4-[(1R)-1-[[(6S)-6-[(4,5-difluoro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carbonyl]amino]butyl]-2-nitrobenzoate
• PubChem CID: 70815335
• Molecular Formula: C29H34F2N4O8
• Molecular Weight: 604.61 g/mol
• Exact Mass: 604.23
• IUPAC Name: tert-butyl 4-[(1R)-1-[[(6S)-6-[(4,5-difluoro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carbonyl]amino]butyl]-2-nitrobenzoate
• SMILES: CCC[C@@H](NC(=O)N1CC(=O)NC[C@H](Cc2cc(F)c(F)cc2OC)C1=O)c1ccc(C(=O)OC(C)(C)C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C29H34F2N4O8/c1-6-7-22(16-8-9-19(23(12-16)35(40)41)27(38)43-29(2,3)4)33-28(39)34-15-25(36)32-14-18(26(34)37)10-17-11-20(30)21(31)13-24(17)42-5/h8-9,11-13,18,22H,6-7,10,14-15H2,1-5H3,(H,32,36)(H,33,39)/t18-,22+/m0/s1
• InChIKey: WVCAKFUNUTXAPR-PGRDOPGGSA-N
• XLogP: 4.20
• TPSA: 157.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.61
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[(1R)-1-[[(6S)-6-[(4,5-difluoro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carbonyl]amino]butyl]-2-nitrobenzoate (CID 70815335) is tert-butyl 4-[(1R)-1-[[(6S)-6-[(4,5-difluoro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carbonyl]amino]butyl]-2-nitrobenzoate.

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

The canonical SMILES for tert-butyl 4-[(1R)-1-[[(6S)-6-[(4,5-difluoro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carbonyl]amino]butyl]-2-nitrobenzoate is CCC[C@@H](NC(=O)N1CC(=O)NC[C@H](Cc2cc(F)c(F)cc2OC)C1=O)c1ccc(C(=O)OC(C)(C)C)c([N+](=O)[O-])c1.

What is the InChIKey of tert-butyl 4-[(1R)-1-[[(6S)-6-[(4,5-difluoro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carbonyl]amino]butyl]-2-nitrobenzoate?

The InChIKey is WVCAKFUNUTXAPR-PGRDOPGGSA-N. The full InChI is InChI=1S/C29H34F2N4O8/c1-6-7-22(16-8-9-19(23(12-16)35(40)41)27(38)43-29(2,3)4)33-28(39)34-15-25(36)32-14-18(26(34)37)10-17-11-20(30)21(31)13-24(17)42-5/h8-9,11-13,18,22H,6-7,10,14-15H2,1-5H3,(H,32,36)(H,33,39)/t18-,22+/m0/s1.

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

tert-butyl 4-[(1R)-1-[[(6S)-6-[(4,5-difluoro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carbonyl]amino]butyl]-2-nitrobenzoate has a molecular weight of 604.61 g/mol, XLogP of 4.20, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(1R)-1-[[(6S)-6-[(4,5-difluoro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carbonyl]amino]butyl]-2-nitrobenzoate is sourced from PubChem (CID 70815335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).