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

C29H36ClN5O8 — CID 88994805

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

tert-butyl 4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-(hydroxyamino)-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]butyl]-2-nitrobenzoate (PubChem CID 88994805) has the molecular formula C29H36ClN5O8 and a molecular weight of 618.09 g/mol. Its IUPAC name is tert-butyl 4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-(hydroxyamino)-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]butyl]-2-nitrobenzoate.

Molecular Properties

• Compound Name: tert-butyl 4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-(hydroxyamino)-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]butyl]-2-nitrobenzoate
• PubChem CID: 88994805
• Molecular Formula: C29H36ClN5O8
• Molecular Weight: 618.09 g/mol
• Exact Mass: 617.23
• IUPAC Name: tert-butyl 4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-(hydroxyamino)-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]butyl]-2-nitrobenzoate
• SMILES: CCC[C@@H](NC(=O)N1CC(NO)=NC[C@H](Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)OC(C)(C)C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C29H36ClN5O8/c1-6-7-22(17-8-10-21(23(14-17)35(40)41)27(37)43-29(2,3)4)32-28(38)34-16-25(33-39)31-15-19(26(34)36)12-18-13-20(30)9-11-24(18)42-5/h8-11,13-14,19,22,39H,6-7,12,15-16H2,1-5H3,(H,31,33)(H,32,38)/t19-,22+/m0/s1
• InChIKey: WREHSJFEHFXSCU-SIKLNZKXSA-N
• XLogP: 4.84
• TPSA: 172.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.09
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[(5-chloro-2-methoxyphenyl)methyl]-3-(hydroxyamino)-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]butyl]-2-nitrobenzoate?

The IUPAC name of tert-butyl 4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-(hydroxyamino)-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]butyl]-2-nitrobenzoate (CID 88994805) is tert-butyl 4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-(hydroxyamino)-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]butyl]-2-nitrobenzoate.

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

The canonical SMILES for tert-butyl 4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-(hydroxyamino)-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]butyl]-2-nitrobenzoate is CCC[C@@H](NC(=O)N1CC(NO)=NC[C@H](Cc2cc(Cl)ccc2OC)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-[(5-chloro-2-methoxyphenyl)methyl]-3-(hydroxyamino)-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]butyl]-2-nitrobenzoate?

The InChIKey is WREHSJFEHFXSCU-SIKLNZKXSA-N. The full InChI is InChI=1S/C29H36ClN5O8/c1-6-7-22(17-8-10-21(23(14-17)35(40)41)27(37)43-29(2,3)4)32-28(38)34-16-25(33-39)31-15-19(26(34)36)12-18-13-20(30)9-11-24(18)42-5/h8-11,13-14,19,22,39H,6-7,12,15-16H2,1-5H3,(H,31,33)(H,32,38)/t19-,22+/m0/s1.

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

tert-butyl 4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-(hydroxyamino)-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]butyl]-2-nitrobenzoate has a molecular weight of 618.09 g/mol, XLogP of 4.84, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-(hydroxyamino)-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]butyl]-2-nitrobenzoate is sourced from PubChem (CID 88994805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).