ethyl N-[6-amino-5-nitro-4-[[(2S,3R)-3-phenylbutan-2-yl]amino]-2-pyridinyl]carbamate

C18H23N5O4 — CID 5277413

IUPACethyl N-[6-amino-5-nitro-4-[[(2S,3R)-3-phenylbutan-2-yl]amino]-2-pyridinyl]carbamate
SMILESCCOC(=O)Nc1cc(N[C@@H](C)[C@H](C)c2ccccc2)c([N+](=O)[O-])c(N)n1
InChIInChI=1S/C18H23N5O4/c1-4-27-18(24)22-15-10-14(16(23(25)26)17(19)21-15)20-12(3)11(2)13-8-6-5-7-9-13/h5-12H,4H2,1-3H3,(H4,19,20,21,22,24)/t11-,12-/m0/s1
InChIKeyKTVFSHGIJIOFMR-RYUDHWBXSA-N
MW373.41 g/mol
LogP3.74
Rot. Bonds7

About ethyl N-[6-amino-5-nitro-4-[[(2S,3R)-3-phenylbutan-2-yl]amino]-2-pyridinyl]carbamate

ethyl N-[6-amino-5-nitro-4-[[(2S,3R)-3-phenylbutan-2-yl]amino]-2-pyridinyl]carbamate (PubChem CID 5277413) has the molecular formula C18H23N5O4 and a molecular weight of 373.41 g/mol. Its IUPAC name is ethyl N-[6-amino-5-nitro-4-[[(2S,3R)-3-phenylbutan-2-yl]amino]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nameethyl N-[6-amino-5-nitro-4-[[(2S,3R)-3-phenylbutan-2-yl]amino]-2-pyridinyl]carbamate
PubChem CID5277413
Molecular FormulaC18H23N5O4
Molecular Weight373.41 g/mol
Exact Mass373.18
IUPAC Nameethyl N-[6-amino-5-nitro-4-[[(2S,3R)-3-phenylbutan-2-yl]amino]-2-pyridinyl]carbamate
SMILESCCOC(=O)Nc1cc(N[C@@H](C)[C@H](C)c2ccccc2)c([N+](=O)[O-])c(N)n1
InChIInChI=1S/C18H23N5O4/c1-4-27-18(24)22-15-10-14(16(23(25)26)17(19)21-15)20-12(3)11(2)13-8-6-5-7-9-13/h5-12H,4H2,1-3H3,(H4,19,20,21,22,24)/t11-,12-/m0/s1
InChIKeyKTVFSHGIJIOFMR-RYUDHWBXSA-N
XLogP3.74
TPSA132.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[6-amino-5-nitro-4-[[(2S,3R)-3-phenylbutan-2-yl]amino]-2-pyridinyl]carbamate?
The IUPAC name of ethyl N-[6-amino-5-nitro-4-[[(2S,3R)-3-phenylbutan-2-yl]amino]-2-pyridinyl]carbamate (CID 5277413) is ethyl N-[6-amino-5-nitro-4-[[(2S,3R)-3-phenylbutan-2-yl]amino]-2-pyridinyl]carbamate.
What is the SMILES notation for ethyl N-[6-amino-5-nitro-4-[[(2S,3R)-3-phenylbutan-2-yl]amino]-2-pyridinyl]carbamate?
The canonical SMILES for ethyl N-[6-amino-5-nitro-4-[[(2S,3R)-3-phenylbutan-2-yl]amino]-2-pyridinyl]carbamate is CCOC(=O)Nc1cc(N[C@@H](C)[C@H](C)c2ccccc2)c([N+](=O)[O-])c(N)n1.
What is the InChIKey of ethyl N-[6-amino-5-nitro-4-[[(2S,3R)-3-phenylbutan-2-yl]amino]-2-pyridinyl]carbamate?
The InChIKey is KTVFSHGIJIOFMR-RYUDHWBXSA-N. The full InChI is InChI=1S/C18H23N5O4/c1-4-27-18(24)22-15-10-14(16(23(25)26)17(19)21-15)20-12(3)11(2)13-8-6-5-7-9-13/h5-12H,4H2,1-3H3,(H4,19,20,21,22,24)/t11-,12-/m0/s1.
What are the key properties of ethyl N-[6-amino-5-nitro-4-[[(2S,3R)-3-phenylbutan-2-yl]amino]-2-pyridinyl]carbamate?
ethyl N-[6-amino-5-nitro-4-[[(2S,3R)-3-phenylbutan-2-yl]amino]-2-pyridinyl]carbamate has a molecular weight of 373.41 g/mol, XLogP of 3.74, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[6-amino-5-nitro-4-[[(2S,3R)-3-phenylbutan-2-yl]amino]-2-pyridinyl]carbamate is sourced from PubChem (CID 5277413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).