[4-methoxy-2-[[1-oxo-1-[(2S,3R)-3-phenylheptan-2-yl]oxypropan-2-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate

C28H38N2O7 — CID 121455292

IUPAC[4-methoxy-2-[[1-oxo-1-[(2S,3R)-3-phenylheptan-2-yl]oxypropan-2-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate
SMILESCCCC[C@H](c1ccccc1)[C@H](C)OC(=O)C(C)NC(=O)c1nccc(OC)c1OCOC(=O)C(C)C
InChIInChI=1S/C28H38N2O7/c1-7-8-14-22(21-12-10-9-11-13-21)20(5)37-28(33)19(4)30-26(31)24-25(23(34-6)15-16-29-24)35-17-36-27(32)18(2)3/h9-13,15-16,18-20,22H,7-8,14,17H2,1-6H3,(H,30,31)/t19?,20-,22-/m0/s1
InChIKeyFDEZRIQPAYVFMV-BXBRYHBFSA-N
MW514.62 g/mol
LogP4.65
Rot. Bonds14

About [4-methoxy-2-[[1-oxo-1-[(2S,3R)-3-phenylheptan-2-yl]oxypropan-2-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate

[4-methoxy-2-[[1-oxo-1-[(2S,3R)-3-phenylheptan-2-yl]oxypropan-2-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate (PubChem CID 121455292) has the molecular formula C28H38N2O7 and a molecular weight of 514.62 g/mol. Its IUPAC name is [4-methoxy-2-[[1-oxo-1-[(2S,3R)-3-phenylheptan-2-yl]oxypropan-2-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate.

Molecular Properties

Compound Name[4-methoxy-2-[[1-oxo-1-[(2S,3R)-3-phenylheptan-2-yl]oxypropan-2-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate
PubChem CID121455292
Molecular FormulaC28H38N2O7
Molecular Weight514.62 g/mol
Exact Mass514.27
IUPAC Name[4-methoxy-2-[[1-oxo-1-[(2S,3R)-3-phenylheptan-2-yl]oxypropan-2-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate
SMILESCCCC[C@H](c1ccccc1)[C@H](C)OC(=O)C(C)NC(=O)c1nccc(OC)c1OCOC(=O)C(C)C
InChIInChI=1S/C28H38N2O7/c1-7-8-14-22(21-12-10-9-11-13-21)20(5)37-28(33)19(4)30-26(31)24-25(23(34-6)15-16-29-24)35-17-36-27(32)18(2)3/h9-13,15-16,18-20,22H,7-8,14,17H2,1-6H3,(H,30,31)/t19?,20-,22-/m0/s1
InChIKeyFDEZRIQPAYVFMV-BXBRYHBFSA-N
XLogP4.65
TPSA113.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.62
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-methoxy-2-[[1-oxo-1-[(2S,3R)-3-phenylheptan-2-yl]oxypropan-2-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate?
The IUPAC name of [4-methoxy-2-[[1-oxo-1-[(2S,3R)-3-phenylheptan-2-yl]oxypropan-2-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate (CID 121455292) is [4-methoxy-2-[[1-oxo-1-[(2S,3R)-3-phenylheptan-2-yl]oxypropan-2-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate.
What is the SMILES notation for [4-methoxy-2-[[1-oxo-1-[(2S,3R)-3-phenylheptan-2-yl]oxypropan-2-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate?
The canonical SMILES for [4-methoxy-2-[[1-oxo-1-[(2S,3R)-3-phenylheptan-2-yl]oxypropan-2-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate is CCCC[C@H](c1ccccc1)[C@H](C)OC(=O)C(C)NC(=O)c1nccc(OC)c1OCOC(=O)C(C)C.
What is the InChIKey of [4-methoxy-2-[[1-oxo-1-[(2S,3R)-3-phenylheptan-2-yl]oxypropan-2-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate?
The InChIKey is FDEZRIQPAYVFMV-BXBRYHBFSA-N. The full InChI is InChI=1S/C28H38N2O7/c1-7-8-14-22(21-12-10-9-11-13-21)20(5)37-28(33)19(4)30-26(31)24-25(23(34-6)15-16-29-24)35-17-36-27(32)18(2)3/h9-13,15-16,18-20,22H,7-8,14,17H2,1-6H3,(H,30,31)/t19?,20-,22-/m0/s1.
What are the key properties of [4-methoxy-2-[[1-oxo-1-[(2S,3R)-3-phenylheptan-2-yl]oxypropan-2-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate?
[4-methoxy-2-[[1-oxo-1-[(2S,3R)-3-phenylheptan-2-yl]oxypropan-2-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate has a molecular weight of 514.62 g/mol, XLogP of 4.65, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-2-[[1-oxo-1-[(2S,3R)-3-phenylheptan-2-yl]oxypropan-2-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate is sourced from PubChem (CID 121455292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).