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

C31H29ClN4O6 — CID 86300784

IUPACtert-butyl 3-amino-4-[[2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(NC(=O)C(Cc2ccccc2)n2ccc(-c3cc(Cl)ccc3[N+](=O)[O-])cc2=O)c(N)c1
InChIInChI=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)
InChIKeyAMGRPOKTACXWKI-UHFFFAOYSA-N
MW589.05 g/mol
LogP6.04
Rot. Bonds8

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 Nametert-butyl 3-amino-4-[[2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]benzoate
PubChem CID86300784
Molecular FormulaC31H29ClN4O6
Molecular Weight589.05 g/mol
Exact Mass588.18
IUPAC Nametert-butyl 3-amino-4-[[2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(NC(=O)C(Cc2ccccc2)n2ccc(-c3cc(Cl)ccc3[N+](=O)[O-])cc2=O)c(N)c1
InChIInChI=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)
InChIKeyAMGRPOKTACXWKI-UHFFFAOYSA-N
XLogP6.04
TPSA146.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.05
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

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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).