[4-[[3-[5-[3-[[4-(acetyloxymethyl)phenoxy]carbonylamino]propanoylamino]pentylamino]-3-oxopropyl]carbamoyloxy]phenyl]methyl acetate

C31H40N4O10 — CID 58962148

IUPAC[4-[[3-[5-[3-[[4-(acetyloxymethyl)phenoxy]carbonylamino]propanoylamino]pentylamino]-3-oxopropyl]carbamoyloxy]phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(OC(=O)NCCC(=O)NCCCCCNC(=O)CCNC(=O)Oc2ccc(COC(C)=O)cc2)cc1
InChIInChI=1S/C31H40N4O10/c1-22(36)42-20-24-6-10-26(11-7-24)44-30(40)34-18-14-28(38)32-16-4-3-5-17-33-29(39)15-19-35-31(41)45-27-12-8-25(9-13-27)21-43-23(2)37/h6-13H,3-5,14-21H2,1-2H3,(H,32,38)(H,33,39)(H,34,40)(H,35,41)
InChIKeyGLYHBRGEJBYFRR-UHFFFAOYSA-N
MW628.68 g/mol
LogP2.87
Rot. Bonds18

About [4-[[3-[5-[3-[[4-(acetyloxymethyl)phenoxy]carbonylamino]propanoylamino]pentylamino]-3-oxopropyl]carbamoyloxy]phenyl]methyl acetate

[4-[[3-[5-[3-[[4-(acetyloxymethyl)phenoxy]carbonylamino]propanoylamino]pentylamino]-3-oxopropyl]carbamoyloxy]phenyl]methyl acetate (PubChem CID 58962148) has the molecular formula C31H40N4O10 and a molecular weight of 628.68 g/mol. Its IUPAC name is [4-[[3-[5-[3-[[4-(acetyloxymethyl)phenoxy]carbonylamino]propanoylamino]pentylamino]-3-oxopropyl]carbamoyloxy]phenyl]methyl acetate.

Molecular Properties

Compound Name[4-[[3-[5-[3-[[4-(acetyloxymethyl)phenoxy]carbonylamino]propanoylamino]pentylamino]-3-oxopropyl]carbamoyloxy]phenyl]methyl acetate
PubChem CID58962148
Molecular FormulaC31H40N4O10
Molecular Weight628.68 g/mol
Exact Mass628.27
IUPAC Name[4-[[3-[5-[3-[[4-(acetyloxymethyl)phenoxy]carbonylamino]propanoylamino]pentylamino]-3-oxopropyl]carbamoyloxy]phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(OC(=O)NCCC(=O)NCCCCCNC(=O)CCNC(=O)Oc2ccc(COC(C)=O)cc2)cc1
InChIInChI=1S/C31H40N4O10/c1-22(36)42-20-24-6-10-26(11-7-24)44-30(40)34-18-14-28(38)32-16-4-3-5-17-33-29(39)15-19-35-31(41)45-27-12-8-25(9-13-27)21-43-23(2)37/h6-13H,3-5,14-21H2,1-2H3,(H,32,38)(H,33,39)(H,34,40)(H,35,41)
InChIKeyGLYHBRGEJBYFRR-UHFFFAOYSA-N
XLogP2.87
TPSA187.46 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.68
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [4-[[3-[5-[3-[[4-(acetyloxymethyl)phenoxy]carbonylamino]propanoylamino]pentylamino]-3-oxopropyl]carbamoyloxy]phenyl]methyl acetate with MolForge

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Related Compounds

[3,5-dimethyl-4-[[3-[2-[2-(methylamino)ethoxy]ethylamino]-3-oxopropyl]carbamoyloxy]phenyl]methyl acetate
CID 59656975
(4-ethoxyphenyl) N-[6-[(4-ethoxyphenoxy)carbonylamino]hexyl]carbamate
CID 67180754
4-oxo-4-[5-(phenylmethoxycarbonylamino)pentylamino]butanoic acid
CID 129041037
(2-methylidene-5-oxopyrrolidin-1-yl) [4-[[3-oxo-3-(propylamino)propyl]carbamoyloxy]phenyl]methyl carbonate
CID 90188812
methyl 4-[6-[(4-methoxycarbonylphenoxy)carbonylamino]hexylcarbamoyloxy]benzoate
CID 2834246
2-[4-(acetyloxymethyl)phenoxy]ethylcarbamic acid
CID 56998010
[4-(propylcarbamoyloxy)phenyl]methyl 2,2-dimethylpropanoate
CID 58962186
[4-(1-hydroxyethenoxy)phenyl]methyl acetate
CID 59935011
3-(4-methoxyphenyl)-N-[8-[3-(4-methoxyphenyl)propanoylamino]octyl]propanamide
CID 4661025
benzyl N-(6-oxoheptyl)carbamate
CID 58434506
[2,6-dimethyl-4-[(5-methyl-2-oxohexan-3-yl)carbamoyloxymethyl]phenyl] acetate;[2,6-dimethyl-4-[(5-methyl-2-oxohexan-3-yl)carbamoyloxymethyl]phenyl] propanoate;methyl [4-[[12-[(5-methyl-2-oxohexan-3-yl)amino]-12-oxododecyl]carbamoyloxymethyl]phenyl] carbonate;methyl [4-[(5-methyl-2-oxohexan-3-yl)carbamoyloxymethyl]phenyl] carbonate;methyl [4-(12-oxotridecylcarbamoyloxymethyl)phenyl] carbonate;[4-[[3-oxo-3-(propylamino)propyl]carbamoyloxy]phenyl]methyl N-(5-methyl-2-oxohexan-3-yl)carbamate;[4-(propylcarbamoyloxy)phenyl]methyl N-(5-methyl-2-oxohexan-3-yl)carbamate
CID 162004114
benzyl N-[6-(methylamino)hexyl]carbamate
CID 14423361

Frequently Asked Questions

What is the IUPAC name of [4-[[3-[5-[3-[[4-(acetyloxymethyl)phenoxy]carbonylamino]propanoylamino]pentylamino]-3-oxopropyl]carbamoyloxy]phenyl]methyl acetate?
The IUPAC name of [4-[[3-[5-[3-[[4-(acetyloxymethyl)phenoxy]carbonylamino]propanoylamino]pentylamino]-3-oxopropyl]carbamoyloxy]phenyl]methyl acetate (CID 58962148) is [4-[[3-[5-[3-[[4-(acetyloxymethyl)phenoxy]carbonylamino]propanoylamino]pentylamino]-3-oxopropyl]carbamoyloxy]phenyl]methyl acetate.
What is the SMILES notation for [4-[[3-[5-[3-[[4-(acetyloxymethyl)phenoxy]carbonylamino]propanoylamino]pentylamino]-3-oxopropyl]carbamoyloxy]phenyl]methyl acetate?
The canonical SMILES for [4-[[3-[5-[3-[[4-(acetyloxymethyl)phenoxy]carbonylamino]propanoylamino]pentylamino]-3-oxopropyl]carbamoyloxy]phenyl]methyl acetate is CC(=O)OCc1ccc(OC(=O)NCCC(=O)NCCCCCNC(=O)CCNC(=O)Oc2ccc(COC(C)=O)cc2)cc1.
What is the InChIKey of [4-[[3-[5-[3-[[4-(acetyloxymethyl)phenoxy]carbonylamino]propanoylamino]pentylamino]-3-oxopropyl]carbamoyloxy]phenyl]methyl acetate?
The InChIKey is GLYHBRGEJBYFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O10/c1-22(36)42-20-24-6-10-26(11-7-24)44-30(40)34-18-14-28(38)32-16-4-3-5-17-33-29(39)15-19-35-31(41)45-27-12-8-25(9-13-27)21-43-23(2)37/h6-13H,3-5,14-21H2,1-2H3,(H,32,38)(H,33,39)(H,34,40)(H,35,41).
What are the key properties of [4-[[3-[5-[3-[[4-(acetyloxymethyl)phenoxy]carbonylamino]propanoylamino]pentylamino]-3-oxopropyl]carbamoyloxy]phenyl]methyl acetate?
[4-[[3-[5-[3-[[4-(acetyloxymethyl)phenoxy]carbonylamino]propanoylamino]pentylamino]-3-oxopropyl]carbamoyloxy]phenyl]methyl acetate has a molecular weight of 628.68 g/mol, XLogP of 2.87, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-[5-[3-[[4-(acetyloxymethyl)phenoxy]carbonylamino]propanoylamino]pentylamino]-3-oxopropyl]carbamoyloxy]phenyl]methyl acetate is sourced from PubChem (CID 58962148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).