benzyl 6-[2-(3,6-dioxoheptoxymethyl)-2-[(3,6-dioxo-6-phenylmethoxyhexoxy)methyl]-3-[3-oxo-3-(2-oxopropylamino)propoxy]propoxy]-4-oxohexanoate

C44H59NO14 — CID 158828789

IUPACbenzyl 6-[2-(3,6-dioxoheptoxymethyl)-2-[(3,6-dioxo-6-phenylmethoxyhexoxy)methyl]-3-[3-oxo-3-(2-oxopropylamino)propoxy]propoxy]-4-oxohexanoate
SMILESCC(=O)CCC(=O)CCOCC(COCCC(=O)CCC(=O)OCc1ccccc1)(COCCC(=O)CCC(=O)OCc1ccccc1)COCCC(=O)NCC(C)=O
InChIInChI=1S/C44H59NO14/c1-34(46)13-14-38(48)19-23-54-30-44(33-57-26-22-41(51)45-27-35(2)47,31-55-24-20-39(49)15-17-42(52)58-28-36-9-5-3-6-10-36)32-56-25-21-40(50)16-18-43(53)59-29-37-11-7-4-8-12-37/h3-12H,13-33H2,1-2H3,(H,45,51)
InChIKeyNHKDUKANCSHELT-UHFFFAOYSA-N
MW825.95 g/mol
LogP4.43
Rot. Bonds35

About benzyl 6-[2-(3,6-dioxoheptoxymethyl)-2-[(3,6-dioxo-6-phenylmethoxyhexoxy)methyl]-3-[3-oxo-3-(2-oxopropylamino)propoxy]propoxy]-4-oxohexanoate

benzyl 6-[2-(3,6-dioxoheptoxymethyl)-2-[(3,6-dioxo-6-phenylmethoxyhexoxy)methyl]-3-[3-oxo-3-(2-oxopropylamino)propoxy]propoxy]-4-oxohexanoate (PubChem CID 158828789) has the molecular formula C44H59NO14 and a molecular weight of 825.95 g/mol. Its IUPAC name is benzyl 6-[2-(3,6-dioxoheptoxymethyl)-2-[(3,6-dioxo-6-phenylmethoxyhexoxy)methyl]-3-[3-oxo-3-(2-oxopropylamino)propoxy]propoxy]-4-oxohexanoate.

Molecular Properties

Compound Namebenzyl 6-[2-(3,6-dioxoheptoxymethyl)-2-[(3,6-dioxo-6-phenylmethoxyhexoxy)methyl]-3-[3-oxo-3-(2-oxopropylamino)propoxy]propoxy]-4-oxohexanoate
PubChem CID158828789
Molecular FormulaC44H59NO14
Molecular Weight825.95 g/mol
Exact Mass825.39
IUPAC Namebenzyl 6-[2-(3,6-dioxoheptoxymethyl)-2-[(3,6-dioxo-6-phenylmethoxyhexoxy)methyl]-3-[3-oxo-3-(2-oxopropylamino)propoxy]propoxy]-4-oxohexanoate
SMILESCC(=O)CCC(=O)CCOCC(COCCC(=O)CCC(=O)OCc1ccccc1)(COCCC(=O)CCC(=O)OCc1ccccc1)COCCC(=O)NCC(C)=O
InChIInChI=1S/C44H59NO14/c1-34(46)13-14-38(48)19-23-54-30-44(33-57-26-22-41(51)45-27-35(2)47,31-55-24-20-39(49)15-17-42(52)58-28-36-9-5-3-6-10-36)32-56-25-21-40(50)16-18-43(53)59-29-37-11-7-4-8-12-37/h3-12H,13-33H2,1-2H3,(H,45,51)
InChIKeyNHKDUKANCSHELT-UHFFFAOYSA-N
XLogP4.43
TPSA203.97 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds35
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.95
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze benzyl 6-[2-(3,6-dioxoheptoxymethyl)-2-[(3,6-dioxo-6-phenylmethoxyhexoxy)methyl]-3-[3-oxo-3-(2-oxopropylamino)propoxy]propoxy]-4-oxohexanoate with MolForge

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Related Compounds

benzyl 2-[[6-(2,5-dioxohexylamino)-4,6-dioxohexanoyl]amino]acetate
CID 158057787
dibenzyl 4-oxoheptanedioate
CID 14639376
benzyl 3-[3-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]-2,2-bis[[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]methyl]propoxy]propanoate
CID 176754637
2-[[4-oxo-4-[(2-oxo-2-phenylmethoxyethyl)amino]butanoyl]amino]acetic acid
CID 139916418
benzyl 5-[[1,3-bis[3-(3-acetamidopropylamino)-3-oxopropoxy]-2-[[3-(3-acetamidopropylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoate
CID 168888452
benzyl 4-oxoheptanoate
CID 172815327
methyl 3-[3-[3-[3-[(3-methoxy-3-oxopropyl)amino]-3-oxopropoxy]-2-[[3-[(3-methoxy-3-oxopropyl)amino]-3-oxopropoxy]methyl]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propoxy]propanoylamino]propanoate
CID 134573945
benzyl 2-[(2-phenylacetyl)amino]acetate
CID 2168453
2-[(6-oxo-6-phenylmethoxyhexanoyl)amino]acetic acid
CID 121350347
benzyl 5-oxo-8-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]-7,7-bis[[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]methyl]octanoate
CID 146728014
benzyl 4-(2-acetamidoacetyl)oxybutanoate
CID 126720868
4-O-benzyl 1-O-[2-(2-methoxyethoxy)ethyl] butanedioate
CID 71416841

Frequently Asked Questions

What is the IUPAC name of benzyl 6-[2-(3,6-dioxoheptoxymethyl)-2-[(3,6-dioxo-6-phenylmethoxyhexoxy)methyl]-3-[3-oxo-3-(2-oxopropylamino)propoxy]propoxy]-4-oxohexanoate?
The IUPAC name of benzyl 6-[2-(3,6-dioxoheptoxymethyl)-2-[(3,6-dioxo-6-phenylmethoxyhexoxy)methyl]-3-[3-oxo-3-(2-oxopropylamino)propoxy]propoxy]-4-oxohexanoate (CID 158828789) is benzyl 6-[2-(3,6-dioxoheptoxymethyl)-2-[(3,6-dioxo-6-phenylmethoxyhexoxy)methyl]-3-[3-oxo-3-(2-oxopropylamino)propoxy]propoxy]-4-oxohexanoate.
What is the SMILES notation for benzyl 6-[2-(3,6-dioxoheptoxymethyl)-2-[(3,6-dioxo-6-phenylmethoxyhexoxy)methyl]-3-[3-oxo-3-(2-oxopropylamino)propoxy]propoxy]-4-oxohexanoate?
The canonical SMILES for benzyl 6-[2-(3,6-dioxoheptoxymethyl)-2-[(3,6-dioxo-6-phenylmethoxyhexoxy)methyl]-3-[3-oxo-3-(2-oxopropylamino)propoxy]propoxy]-4-oxohexanoate is CC(=O)CCC(=O)CCOCC(COCCC(=O)CCC(=O)OCc1ccccc1)(COCCC(=O)CCC(=O)OCc1ccccc1)COCCC(=O)NCC(C)=O.
What is the InChIKey of benzyl 6-[2-(3,6-dioxoheptoxymethyl)-2-[(3,6-dioxo-6-phenylmethoxyhexoxy)methyl]-3-[3-oxo-3-(2-oxopropylamino)propoxy]propoxy]-4-oxohexanoate?
The InChIKey is NHKDUKANCSHELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H59NO14/c1-34(46)13-14-38(48)19-23-54-30-44(33-57-26-22-41(51)45-27-35(2)47,31-55-24-20-39(49)15-17-42(52)58-28-36-9-5-3-6-10-36)32-56-25-21-40(50)16-18-43(53)59-29-37-11-7-4-8-12-37/h3-12H,13-33H2,1-2H3,(H,45,51).
What are the key properties of benzyl 6-[2-(3,6-dioxoheptoxymethyl)-2-[(3,6-dioxo-6-phenylmethoxyhexoxy)methyl]-3-[3-oxo-3-(2-oxopropylamino)propoxy]propoxy]-4-oxohexanoate?
benzyl 6-[2-(3,6-dioxoheptoxymethyl)-2-[(3,6-dioxo-6-phenylmethoxyhexoxy)methyl]-3-[3-oxo-3-(2-oxopropylamino)propoxy]propoxy]-4-oxohexanoate has a molecular weight of 825.95 g/mol, XLogP of 4.43, 35 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-[2-(3,6-dioxoheptoxymethyl)-2-[(3,6-dioxo-6-phenylmethoxyhexoxy)methyl]-3-[3-oxo-3-(2-oxopropylamino)propoxy]propoxy]-4-oxohexanoate is sourced from PubChem (CID 158828789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).