ethyl N-[4-amino-5-nitro-6-[[(2R)-1-oxo-1-phenylpropan-2-yl]amino]-2-pyridinyl]carbamate

C17H19N5O5 — CID 58732603

IUPACethyl N-[4-amino-5-nitro-6-[[(2R)-1-oxo-1-phenylpropan-2-yl]amino]-2-pyridinyl]carbamate
SMILESCCOC(=O)Nc1cc(N)c([N+](=O)[O-])c(N[C@H](C)C(=O)c2ccccc2)n1
InChIInChI=1S/C17H19N5O5/c1-3-27-17(24)21-13-9-12(18)14(22(25)26)16(20-13)19-10(2)15(23)11-7-5-4-6-8-11/h4-10H,3H2,1-2H3,(H4,18,19,20,21,24)/t10-/m1/s1
InChIKeyVYHJSNRHFJEQBY-SNVBAGLBSA-N
MW373.37 g/mol
LogP2.82
Rot. Bonds7

About ethyl N-[4-amino-5-nitro-6-[[(2R)-1-oxo-1-phenylpropan-2-yl]amino]-2-pyridinyl]carbamate

ethyl N-[4-amino-5-nitro-6-[[(2R)-1-oxo-1-phenylpropan-2-yl]amino]-2-pyridinyl]carbamate (PubChem CID 58732603) has the molecular formula C17H19N5O5 and a molecular weight of 373.37 g/mol. Its IUPAC name is ethyl N-[4-amino-5-nitro-6-[[(2R)-1-oxo-1-phenylpropan-2-yl]amino]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-amino-5-nitro-6-[[(2R)-1-oxo-1-phenylpropan-2-yl]amino]-2-pyridinyl]carbamate
PubChem CID58732603
Molecular FormulaC17H19N5O5
Molecular Weight373.37 g/mol
Exact Mass373.14
IUPAC Nameethyl N-[4-amino-5-nitro-6-[[(2R)-1-oxo-1-phenylpropan-2-yl]amino]-2-pyridinyl]carbamate
SMILESCCOC(=O)Nc1cc(N)c([N+](=O)[O-])c(N[C@H](C)C(=O)c2ccccc2)n1
InChIInChI=1S/C17H19N5O5/c1-3-27-17(24)21-13-9-12(18)14(22(25)26)16(20-13)19-10(2)15(23)11-7-5-4-6-8-11/h4-10H,3H2,1-2H3,(H4,18,19,20,21,24)/t10-/m1/s1
InChIKeyVYHJSNRHFJEQBY-SNVBAGLBSA-N
XLogP2.82
TPSA149.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 ethyl N-[4-amino-5-nitro-6-[[(2R)-1-oxo-1-phenylpropan-2-yl]amino]-2-pyridinyl]carbamate?
The IUPAC name of ethyl N-[4-amino-5-nitro-6-[[(2R)-1-oxo-1-phenylpropan-2-yl]amino]-2-pyridinyl]carbamate (CID 58732603) is ethyl N-[4-amino-5-nitro-6-[[(2R)-1-oxo-1-phenylpropan-2-yl]amino]-2-pyridinyl]carbamate.
What is the SMILES notation for ethyl N-[4-amino-5-nitro-6-[[(2R)-1-oxo-1-phenylpropan-2-yl]amino]-2-pyridinyl]carbamate?
The canonical SMILES for ethyl N-[4-amino-5-nitro-6-[[(2R)-1-oxo-1-phenylpropan-2-yl]amino]-2-pyridinyl]carbamate is CCOC(=O)Nc1cc(N)c([N+](=O)[O-])c(N[C@H](C)C(=O)c2ccccc2)n1.
What is the InChIKey of ethyl N-[4-amino-5-nitro-6-[[(2R)-1-oxo-1-phenylpropan-2-yl]amino]-2-pyridinyl]carbamate?
The InChIKey is VYHJSNRHFJEQBY-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H19N5O5/c1-3-27-17(24)21-13-9-12(18)14(22(25)26)16(20-13)19-10(2)15(23)11-7-5-4-6-8-11/h4-10H,3H2,1-2H3,(H4,18,19,20,21,24)/t10-/m1/s1.
What are the key properties of ethyl N-[4-amino-5-nitro-6-[[(2R)-1-oxo-1-phenylpropan-2-yl]amino]-2-pyridinyl]carbamate?
ethyl N-[4-amino-5-nitro-6-[[(2R)-1-oxo-1-phenylpropan-2-yl]amino]-2-pyridinyl]carbamate has a molecular weight of 373.37 g/mol, XLogP of 2.82, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-amino-5-nitro-6-[[(2R)-1-oxo-1-phenylpropan-2-yl]amino]-2-pyridinyl]carbamate is sourced from PubChem (CID 58732603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).