[1-(2-oxoheptyl)-4-[3-(phenylmethoxycarbonylamino)propanoyl]piperazin-2-yl]methyl propanoate

C26H39N3O6 — CID 160721569

IUPAC[1-(2-oxoheptyl)-4-[3-(phenylmethoxycarbonylamino)propanoyl]piperazin-2-yl]methyl propanoate
SMILESCCCCCC(=O)CN1CCN(C(=O)CCNC(=O)OCc2ccccc2)CC1COC(=O)CC
InChIInChI=1S/C26H39N3O6/c1-3-5-7-12-23(30)18-28-15-16-29(17-22(28)20-34-25(32)4-2)24(31)13-14-27-26(33)35-19-21-10-8-6-9-11-21/h6,8-11,22H,3-5,7,12-20H2,1-2H3,(H,27,33)
InChIKeyOPIBLDRNFSCAIJ-UHFFFAOYSA-N
MW489.61 g/mol
LogP2.92
Rot. Bonds14

About [1-(2-oxoheptyl)-4-[3-(phenylmethoxycarbonylamino)propanoyl]piperazin-2-yl]methyl propanoate

[1-(2-oxoheptyl)-4-[3-(phenylmethoxycarbonylamino)propanoyl]piperazin-2-yl]methyl propanoate (PubChem CID 160721569) has the molecular formula C26H39N3O6 and a molecular weight of 489.61 g/mol. Its IUPAC name is [1-(2-oxoheptyl)-4-[3-(phenylmethoxycarbonylamino)propanoyl]piperazin-2-yl]methyl propanoate.

Molecular Properties

Compound Name[1-(2-oxoheptyl)-4-[3-(phenylmethoxycarbonylamino)propanoyl]piperazin-2-yl]methyl propanoate
PubChem CID160721569
Molecular FormulaC26H39N3O6
Molecular Weight489.61 g/mol
Exact Mass489.28
IUPAC Name[1-(2-oxoheptyl)-4-[3-(phenylmethoxycarbonylamino)propanoyl]piperazin-2-yl]methyl propanoate
SMILESCCCCCC(=O)CN1CCN(C(=O)CCNC(=O)OCc2ccccc2)CC1COC(=O)CC
InChIInChI=1S/C26H39N3O6/c1-3-5-7-12-23(30)18-28-15-16-29(17-22(28)20-34-25(32)4-2)24(31)13-14-27-26(33)35-19-21-10-8-6-9-11-21/h6,8-11,22H,3-5,7,12-20H2,1-2H3,(H,27,33)
InChIKeyOPIBLDRNFSCAIJ-UHFFFAOYSA-N
XLogP2.92
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.61
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[1-(2-oxoheptyl)-4-[3-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]propanoyl]piperazin-2-yl]methyl acetate
CID 158671084
benzyl N-(8-oxopentadecyl)carbamate
CID 123440218
benzyl 5-[3-(acetyloxymethyl)-4-[4-(4-methoxyphenyl)-2-oxobutyl]piperazin-1-yl]-5-oxopentanoate
CID 149206975
1-(3-benzyl-4-ethylpiperazin-1-yl)decan-1-one
CID 68996990
ethyl 3-oxo-5-(phenylmethoxycarbonylamino)pentanoate
CID 15195445
1-(4-benzyl-3-methylpiperazin-1-yl)octadecan-1-one
CID 68996989
2-[2-(acetyloxymethyl)-4-(3-aminopropanoyl)piperazin-1-yl]acetic acid;2-[2-(acetyloxymethyl)-4-[3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoyl]piperazin-1-yl]acetic acid;[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate;tert-butyl 2-[2-(acetyloxymethyl)-4-(3-aminopropanoyl)piperazin-1-yl]acetate;tert-butyl 2-[2-(acetyloxymethyl)-4-[3-(phenylmethoxycarbonylamino)propanoyl]piperazin-1-yl]acetate
CID 157231121
phenylmethoxycarbonylamino 3-oxooctanoate
CID 140525647
4-[2-(phenylmethoxycarbonylamino)ethyl]piperazine-1,3-dicarboxylic acid
CID 170157322
benzyl N-[2-(butanoylamino)ethyl]carbamate
CID 130774623
butyl 4-(phenylmethoxycarbonylamino)butanoate
CID 102295168
benzyl N-(3-deuteriopropyl)carbamate
CID 173247351

Frequently Asked Questions

What is the IUPAC name of [1-(2-oxoheptyl)-4-[3-(phenylmethoxycarbonylamino)propanoyl]piperazin-2-yl]methyl propanoate?
The IUPAC name of [1-(2-oxoheptyl)-4-[3-(phenylmethoxycarbonylamino)propanoyl]piperazin-2-yl]methyl propanoate (CID 160721569) is [1-(2-oxoheptyl)-4-[3-(phenylmethoxycarbonylamino)propanoyl]piperazin-2-yl]methyl propanoate.
What is the SMILES notation for [1-(2-oxoheptyl)-4-[3-(phenylmethoxycarbonylamino)propanoyl]piperazin-2-yl]methyl propanoate?
The canonical SMILES for [1-(2-oxoheptyl)-4-[3-(phenylmethoxycarbonylamino)propanoyl]piperazin-2-yl]methyl propanoate is CCCCCC(=O)CN1CCN(C(=O)CCNC(=O)OCc2ccccc2)CC1COC(=O)CC.
What is the InChIKey of [1-(2-oxoheptyl)-4-[3-(phenylmethoxycarbonylamino)propanoyl]piperazin-2-yl]methyl propanoate?
The InChIKey is OPIBLDRNFSCAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O6/c1-3-5-7-12-23(30)18-28-15-16-29(17-22(28)20-34-25(32)4-2)24(31)13-14-27-26(33)35-19-21-10-8-6-9-11-21/h6,8-11,22H,3-5,7,12-20H2,1-2H3,(H,27,33).
What are the key properties of [1-(2-oxoheptyl)-4-[3-(phenylmethoxycarbonylamino)propanoyl]piperazin-2-yl]methyl propanoate?
[1-(2-oxoheptyl)-4-[3-(phenylmethoxycarbonylamino)propanoyl]piperazin-2-yl]methyl propanoate has a molecular weight of 489.61 g/mol, XLogP of 2.92, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-oxoheptyl)-4-[3-(phenylmethoxycarbonylamino)propanoyl]piperazin-2-yl]methyl propanoate is sourced from PubChem (CID 160721569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).