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

C31H49N3O9 — CID 158671084

IUPAC[1-(2-oxoheptyl)-4-[3-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]propanoyl]piperazin-2-yl]methyl acetate
SMILESCCCCCC(=O)CN1CCN(C(=O)CCOCCOCCOCCNC(=O)OCc2ccccc2)CC1COC(C)=O
InChIInChI=1S/C31H49N3O9/c1-3-4-6-11-29(36)23-33-14-15-34(22-28(33)25-42-26(2)35)30(37)12-16-39-18-20-41-21-19-40-17-13-32-31(38)43-24-27-9-7-5-8-10-27/h5,7-10,28H,3-4,6,11-25H2,1-2H3,(H,32,38)
InChIKeyIDYNUAVIVOKTLM-UHFFFAOYSA-N
MW607.75 g/mol
LogP2.58
Rot. Bonds22

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

[1-(2-oxoheptyl)-4-[3-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]propanoyl]piperazin-2-yl]methyl acetate (PubChem CID 158671084) has the molecular formula C31H49N3O9 and a molecular weight of 607.75 g/mol. Its IUPAC name is [1-(2-oxoheptyl)-4-[3-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]propanoyl]piperazin-2-yl]methyl acetate.

Molecular Properties

Compound Name[1-(2-oxoheptyl)-4-[3-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]propanoyl]piperazin-2-yl]methyl acetate
PubChem CID158671084
Molecular FormulaC31H49N3O9
Molecular Weight607.75 g/mol
Exact Mass607.35
IUPAC Name[1-(2-oxoheptyl)-4-[3-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]propanoyl]piperazin-2-yl]methyl acetate
SMILESCCCCCC(=O)CN1CCN(C(=O)CCOCCOCCOCCNC(=O)OCc2ccccc2)CC1COC(C)=O
InChIInChI=1S/C31H49N3O9/c1-3-4-6-11-29(36)23-33-14-15-34(22-28(33)25-42-26(2)35)30(37)12-16-39-18-20-41-21-19-40-17-13-32-31(38)43-24-27-9-7-5-8-10-27/h5,7-10,28H,3-4,6,11-25H2,1-2H3,(H,32,38)
InChIKeyIDYNUAVIVOKTLM-UHFFFAOYSA-N
XLogP2.58
TPSA132.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.75
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[1-(2-oxoheptyl)-4-[3-(phenylmethoxycarbonylamino)propanoyl]piperazin-2-yl]methyl propanoate
CID 160721569
benzyl 5-[3-(acetyloxymethyl)-4-[4-(4-methoxyphenyl)-2-oxobutyl]piperazin-1-yl]-5-oxopentanoate
CID 149206975
benzyl N-(8-oxopentadecyl)carbamate
CID 123440218
benzyl N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 162341693
1-(3-benzyl-4-ethylpiperazin-1-yl)decan-1-one
CID 68996990
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
benzyl N-[2-[2-(2-aminooxyethoxy)ethoxy]ethyl]carbamate
CID 178184257
1,4-di(hexadecanoyl)-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]-1,4-diazepane-6-carboxamide
CID 170630613
N-(2-phenylmethoxyethyl)octadecanamide
CID 3875168
1-(4-benzyl-3-methylpiperazin-1-yl)octadecan-1-one
CID 68996989
benzyl N-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 170898622
[6-[2-[2-[2-[3-[2,2-bis[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-4,15-dioxo-15-[2-[1-[2-(phenylmethoxycarbonylamino)ethoxy]cyclohexyl]oxyethylamino]pentadecoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate
CID 58275788

Frequently Asked Questions

What is the IUPAC name of [1-(2-oxoheptyl)-4-[3-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]propanoyl]piperazin-2-yl]methyl acetate?
The IUPAC name of [1-(2-oxoheptyl)-4-[3-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]propanoyl]piperazin-2-yl]methyl acetate (CID 158671084) is [1-(2-oxoheptyl)-4-[3-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]propanoyl]piperazin-2-yl]methyl acetate.
What is the SMILES notation for [1-(2-oxoheptyl)-4-[3-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]propanoyl]piperazin-2-yl]methyl acetate?
The canonical SMILES for [1-(2-oxoheptyl)-4-[3-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]propanoyl]piperazin-2-yl]methyl acetate is CCCCCC(=O)CN1CCN(C(=O)CCOCCOCCOCCNC(=O)OCc2ccccc2)CC1COC(C)=O.
What is the InChIKey of [1-(2-oxoheptyl)-4-[3-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]propanoyl]piperazin-2-yl]methyl acetate?
The InChIKey is IDYNUAVIVOKTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49N3O9/c1-3-4-6-11-29(36)23-33-14-15-34(22-28(33)25-42-26(2)35)30(37)12-16-39-18-20-41-21-19-40-17-13-32-31(38)43-24-27-9-7-5-8-10-27/h5,7-10,28H,3-4,6,11-25H2,1-2H3,(H,32,38).
What are the key properties of [1-(2-oxoheptyl)-4-[3-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]propanoyl]piperazin-2-yl]methyl acetate?
[1-(2-oxoheptyl)-4-[3-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]propanoyl]piperazin-2-yl]methyl acetate has a molecular weight of 607.75 g/mol, XLogP of 2.58, 22 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-oxoheptyl)-4-[3-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]propanoyl]piperazin-2-yl]methyl acetate is sourced from PubChem (CID 158671084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).