[4-[2-(cyclononylmethylamino)-2-oxoethyl]phenyl]methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C27H42N2O5 — CID 142089370

IUPAC[4-[2-(cyclononylmethylamino)-2-oxoethyl]phenyl]methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)NCCC(=O)OCc1ccc(CC(=O)NCC2CCCCCCCC2)cc1
InChIInChI=1S/C27H42N2O5/c1-27(2,3)34-26(32)28-17-16-25(31)33-20-23-14-12-21(13-15-23)18-24(30)29-19-22-10-8-6-4-5-7-9-11-22/h12-15,22H,4-11,16-20H2,1-3H3,(H,28,32)(H,29,30)
InChIKeyRSKIWLQRNZRUEK-UHFFFAOYSA-N
MW474.64 g/mol
LogP5.05
Rot. Bonds9

About [4-[2-(cyclononylmethylamino)-2-oxoethyl]phenyl]methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

[4-[2-(cyclononylmethylamino)-2-oxoethyl]phenyl]methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 142089370) has the molecular formula C27H42N2O5 and a molecular weight of 474.64 g/mol. Its IUPAC name is [4-[2-(cyclononylmethylamino)-2-oxoethyl]phenyl]methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name[4-[2-(cyclononylmethylamino)-2-oxoethyl]phenyl]methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID142089370
Molecular FormulaC27H42N2O5
Molecular Weight474.64 g/mol
Exact Mass474.31
IUPAC Name[4-[2-(cyclononylmethylamino)-2-oxoethyl]phenyl]methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)NCCC(=O)OCc1ccc(CC(=O)NCC2CCCCCCCC2)cc1
InChIInChI=1S/C27H42N2O5/c1-27(2,3)34-26(32)28-17-16-25(31)33-20-23-14-12-21(13-15-23)18-24(30)29-19-22-10-8-6-4-5-7-9-11-22/h12-15,22H,4-11,16-20H2,1-3H3,(H,28,32)(H,29,30)
InChIKeyRSKIWLQRNZRUEK-UHFFFAOYSA-N
XLogP5.05
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.64
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [4-[2-(cyclononylmethylamino)-2-oxoethyl]phenyl]methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

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Related Compounds

[4-[2-(ethylamino)-2-oxoethyl]phenyl]methyl 3-(methoxycarbonylamino)propanoate;methane
CID 159713200
[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl]phenyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 11004906
2-(4-aminophenyl)-N-(cyclopentylmethyl)acetamide
CID 43370694
benzyl 3-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate
CID 175453126
benzyl 3-[[(2R,4S,5S)-6-cyclohexyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)hexanoyl]amino]propanoate
CID 15708309
N-(cyclohexylmethyl)-2-(4-fluorophenyl)acetamide
CID 83278373
tert-butyl 4-(cyclohexylmethylamino)-4-oxobutanoate
CID 106706920
benzyl 3-aminopropanoate;benzyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 158050114
acetic acid;tert-butyl N-(cyclohexylmethyl)carbamate
CID 18446943
tert-butyl N-(cyclobutylmethyl)carbamate
CID 23087339
(3-chlorophenyl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734116
tert-butyl N-[3-[[4-[(2-cyclopentylacetyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920684

Frequently Asked Questions

What is the IUPAC name of [4-[2-(cyclononylmethylamino)-2-oxoethyl]phenyl]methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of [4-[2-(cyclononylmethylamino)-2-oxoethyl]phenyl]methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 142089370) is [4-[2-(cyclononylmethylamino)-2-oxoethyl]phenyl]methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for [4-[2-(cyclononylmethylamino)-2-oxoethyl]phenyl]methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for [4-[2-(cyclononylmethylamino)-2-oxoethyl]phenyl]methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)(C)OC(=O)NCCC(=O)OCc1ccc(CC(=O)NCC2CCCCCCCC2)cc1.
What is the InChIKey of [4-[2-(cyclononylmethylamino)-2-oxoethyl]phenyl]methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is RSKIWLQRNZRUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N2O5/c1-27(2,3)34-26(32)28-17-16-25(31)33-20-23-14-12-21(13-15-23)18-24(30)29-19-22-10-8-6-4-5-7-9-11-22/h12-15,22H,4-11,16-20H2,1-3H3,(H,28,32)(H,29,30).
What are the key properties of [4-[2-(cyclononylmethylamino)-2-oxoethyl]phenyl]methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
[4-[2-(cyclononylmethylamino)-2-oxoethyl]phenyl]methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 474.64 g/mol, XLogP of 5.05, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(cyclononylmethylamino)-2-oxoethyl]phenyl]methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 142089370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).