[1-(cyclohexylamino)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl] 2-phenylacetate

C24H36N2O6 — CID 135004466

IUPAC[1-(cyclohexylamino)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl] 2-phenylacetate
SMILESCOCC(NC(=O)OC(C)(C)C)C(OC(=O)Cc1ccccc1)C(=O)NC1CCCCC1
InChIInChI=1S/C24H36N2O6/c1-24(2,3)32-23(29)26-19(16-30-4)21(22(28)25-18-13-9-6-10-14-18)31-20(27)15-17-11-7-5-8-12-17/h5,7-8,11-12,18-19,21H,6,9-10,13-16H2,1-4H3,(H,25,28)(H,26,29)
InChIKeyQQIIIZOMZQCUSI-UHFFFAOYSA-N
MW448.56 g/mol
LogP3.13
Rot. Bonds9

About [1-(cyclohexylamino)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl] 2-phenylacetate

[1-(cyclohexylamino)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl] 2-phenylacetate (PubChem CID 135004466) has the molecular formula C24H36N2O6 and a molecular weight of 448.56 g/mol. Its IUPAC name is [1-(cyclohexylamino)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl] 2-phenylacetate.

Molecular Properties

Compound Name[1-(cyclohexylamino)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl] 2-phenylacetate
PubChem CID135004466
Molecular FormulaC24H36N2O6
Molecular Weight448.56 g/mol
Exact Mass448.26
IUPAC Name[1-(cyclohexylamino)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl] 2-phenylacetate
SMILESCOCC(NC(=O)OC(C)(C)C)C(OC(=O)Cc1ccccc1)C(=O)NC1CCCCC1
InChIInChI=1S/C24H36N2O6/c1-24(2,3)32-23(29)26-19(16-30-4)21(22(28)25-18-13-9-6-10-14-18)31-20(27)15-17-11-7-5-8-12-17/h5,7-8,11-12,18-19,21H,6,9-10,13-16H2,1-4H3,(H,25,28)(H,26,29)
InChIKeyQQIIIZOMZQCUSI-UHFFFAOYSA-N
XLogP3.13
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(cyclohexylamino)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl] 2-phenylacetate?
The IUPAC name of [1-(cyclohexylamino)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl] 2-phenylacetate (CID 135004466) is [1-(cyclohexylamino)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl] 2-phenylacetate.
What is the SMILES notation for [1-(cyclohexylamino)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl] 2-phenylacetate?
The canonical SMILES for [1-(cyclohexylamino)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl] 2-phenylacetate is COCC(NC(=O)OC(C)(C)C)C(OC(=O)Cc1ccccc1)C(=O)NC1CCCCC1.
What is the InChIKey of [1-(cyclohexylamino)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl] 2-phenylacetate?
The InChIKey is QQIIIZOMZQCUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O6/c1-24(2,3)32-23(29)26-19(16-30-4)21(22(28)25-18-13-9-6-10-14-18)31-20(27)15-17-11-7-5-8-12-17/h5,7-8,11-12,18-19,21H,6,9-10,13-16H2,1-4H3,(H,25,28)(H,26,29).
What are the key properties of [1-(cyclohexylamino)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl] 2-phenylacetate?
[1-(cyclohexylamino)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl] 2-phenylacetate has a molecular weight of 448.56 g/mol, XLogP of 3.13, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclohexylamino)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl] 2-phenylacetate is sourced from PubChem (CID 135004466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).