tert-butyl 3-amino-4-[[2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]benzoate

C31H29ClN4O6 — CID 86300784

About tert-butyl 3-amino-4-[[2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]benzoate

tert-butyl 3-amino-4-[[2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]benzoate (PubChem CID 86300784) has the molecular formula C31H29ClN4O6 and a molecular weight of 589.05 g/mol. Its IUPAC name is tert-butyl 3-amino-4-[[2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]benzoate.

Molecular Properties

• Compound Name: tert-butyl 3-amino-4-[[2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]benzoate
• PubChem CID: 86300784
• Molecular Formula: C31H29ClN4O6
• Molecular Weight: 589.05 g/mol
• Exact Mass: 588.18
• IUPAC Name: tert-butyl 3-amino-4-[[2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]benzoate
• SMILES: CC(C)(C)OC(=O)c1ccc(NC(=O)C(Cc2ccccc2)n2ccc(-c3cc(Cl)ccc3[N+](=O)[O-])cc2=O)c(N)c1
• InChI: InChI=1S/C31H29ClN4O6/c1-31(2,3)42-30(39)21-9-11-25(24(33)16-21)34-29(38)27(15-19-7-5-4-6-8-19)35-14-13-20(17-28(35)37)23-18-22(32)10-12-26(23)36(40)41/h4-14,16-18,27H,15,33H2,1-3H3,(H,34,38)
• InChIKey: AMGRPOKTACXWKI-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 146.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.05
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 3-amino-4-[[2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]benzoate?

The IUPAC name of tert-butyl 3-amino-4-[[2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]benzoate (CID 86300784) is tert-butyl 3-amino-4-[[2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]benzoate.

What is the SMILES notation for tert-butyl 3-amino-4-[[2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]benzoate?

The canonical SMILES for tert-butyl 3-amino-4-[[2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]benzoate is CC(C)(C)OC(=O)c1ccc(NC(=O)C(Cc2ccccc2)n2ccc(-c3cc(Cl)ccc3[N+](=O)[O-])cc2=O)c(N)c1.

What is the InChIKey of tert-butyl 3-amino-4-[[2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]benzoate?

The InChIKey is AMGRPOKTACXWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClN4O6/c1-31(2,3)42-30(39)21-9-11-25(24(33)16-21)34-29(38)27(15-19-7-5-4-6-8-19)35-14-13-20(17-28(35)37)23-18-22(32)10-12-26(23)36(40)41/h4-14,16-18,27H,15,33H2,1-3H3,(H,34,38).

What are the key properties of tert-butyl 3-amino-4-[[2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]benzoate?

tert-butyl 3-amino-4-[[2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]benzoate has a molecular weight of 589.05 g/mol, XLogP of 6.04, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-amino-4-[[2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]benzoate is sourced from PubChem (CID 86300784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).