ethane;[2-[1-(ethylamino)-2-hydroxyethoxy]-2-[(2-methylpropan-2-yl)oxy]ethyl] N-[3-[2-(3-hydroxypropanoylamino)ethylamino]-3-oxopropyl]carbamate

C23H50N4O8 — CID 144829353

IUPACethane;[2-[1-(ethylamino)-2-hydroxyethoxy]-2-[(2-methylpropan-2-yl)oxy]ethyl] N-[3-[2-(3-hydroxypropanoylamino)ethylamino]-3-oxopropyl]carbamate
SMILESCC.CC.CCNC(CO)OC(COC(=O)NCCC(=O)NCCNC(=O)CCO)OC(C)(C)C
InChIInChI=1S/C19H38N4O8.2C2H6/c1-5-20-16(12-25)30-17(31-19(2,3)4)13-29-18(28)23-8-6-14(26)21-9-10-22-15(27)7-11-24;2*1-2/h16-17,20,24-25H,5-13H2,1-4H3,(H,21,26)(H,22,27)(H,23,28);2*1-2H3
InChIKeyDORWBKZVSNASSM-UHFFFAOYSA-N
MW510.67 g/mol
LogP0.86
Rot. Bonds16

About ethane;[2-[1-(ethylamino)-2-hydroxyethoxy]-2-[(2-methylpropan-2-yl)oxy]ethyl] N-[3-[2-(3-hydroxypropanoylamino)ethylamino]-3-oxopropyl]carbamate

ethane;[2-[1-(ethylamino)-2-hydroxyethoxy]-2-[(2-methylpropan-2-yl)oxy]ethyl] N-[3-[2-(3-hydroxypropanoylamino)ethylamino]-3-oxopropyl]carbamate (PubChem CID 144829353) has the molecular formula C23H50N4O8 and a molecular weight of 510.67 g/mol. Its IUPAC name is ethane;[2-[1-(ethylamino)-2-hydroxyethoxy]-2-[(2-methylpropan-2-yl)oxy]ethyl] N-[3-[2-(3-hydroxypropanoylamino)ethylamino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nameethane;[2-[1-(ethylamino)-2-hydroxyethoxy]-2-[(2-methylpropan-2-yl)oxy]ethyl] N-[3-[2-(3-hydroxypropanoylamino)ethylamino]-3-oxopropyl]carbamate
PubChem CID144829353
Molecular FormulaC23H50N4O8
Molecular Weight510.67 g/mol
Exact Mass510.36
IUPAC Nameethane;[2-[1-(ethylamino)-2-hydroxyethoxy]-2-[(2-methylpropan-2-yl)oxy]ethyl] N-[3-[2-(3-hydroxypropanoylamino)ethylamino]-3-oxopropyl]carbamate
SMILESCC.CC.CCNC(CO)OC(COC(=O)NCCC(=O)NCCNC(=O)CCO)OC(C)(C)C
InChIInChI=1S/C19H38N4O8.2C2H6/c1-5-20-16(12-25)30-17(31-19(2,3)4)13-29-18(28)23-8-6-14(26)21-9-10-22-15(27)7-11-24;2*1-2/h16-17,20,24-25H,5-13H2,1-4H3,(H,21,26)(H,22,27)(H,23,28);2*1-2H3
InChIKeyDORWBKZVSNASSM-UHFFFAOYSA-N
XLogP0.86
TPSA167.48 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.67
LogP ≤ 50.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[[2-(1-amino-2-hydroxyethoxy)-2-[(2-methylpropan-2-yl)oxy]ethoxy]carbonylamino]propanoic acid
CID 139375918
ethane;1-(1-hydroxy-4,4-dimethylpentan-2-yl)oxyethane-1,2-diol;3-[[2-(1-hydroxy-4,4-dimethylpentan-2-yl)oxy-2-[(2-methylpropan-2-yl)oxy]ethoxy]carbonylamino]propanoic acid;2-methylpropane
CID 144829391
ethyl N-[3-(methylamino)-3-oxopropyl]carbamate
CID 60762452
[2-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxy]ethyl] 5-[2-(disulfanyl)ethylamino]-5-oxopentanoate
CID 89303663
tert-butyl N-[2-(butanoylamino)ethyl]carbamate
CID 88931890
tert-butyl N-[3-[2-(2,2-dimethylpropanoylamino)ethylamino]-3-oxopropyl]carbamate
CID 108537243
[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-(3-oxobutyl)carbamate
CID 90360417
[2-hydroxy-2-(1-hydroxybutan-2-yloxy)ethyl] N-[3-[2-(methyldisulfanyl)ethylamino]-3-oxopropyl]carbamate
CID 118930170
2-methylpropyl N-[2-(4-oxopentanoylamino)ethyl]carbamate
CID 108574950
tert-butyl N-[2-(3-ethoxypropanoylamino)ethyl]carbamate
CID 155275245
[2-(1-hydroxy-4,4-dimethylpentan-2-yl)oxy-2-[(2-methylpropan-2-yl)oxy]ethyl] 6-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]-3-ethyl-6-oxohexanoate
CID 123294458
2-methylpropyl N-[2-(methylamino)ethyl]carbamate
CID 62658921

Frequently Asked Questions

What is the IUPAC name of ethane;[2-[1-(ethylamino)-2-hydroxyethoxy]-2-[(2-methylpropan-2-yl)oxy]ethyl] N-[3-[2-(3-hydroxypropanoylamino)ethylamino]-3-oxopropyl]carbamate?
The IUPAC name of ethane;[2-[1-(ethylamino)-2-hydroxyethoxy]-2-[(2-methylpropan-2-yl)oxy]ethyl] N-[3-[2-(3-hydroxypropanoylamino)ethylamino]-3-oxopropyl]carbamate (CID 144829353) is ethane;[2-[1-(ethylamino)-2-hydroxyethoxy]-2-[(2-methylpropan-2-yl)oxy]ethyl] N-[3-[2-(3-hydroxypropanoylamino)ethylamino]-3-oxopropyl]carbamate.
What is the SMILES notation for ethane;[2-[1-(ethylamino)-2-hydroxyethoxy]-2-[(2-methylpropan-2-yl)oxy]ethyl] N-[3-[2-(3-hydroxypropanoylamino)ethylamino]-3-oxopropyl]carbamate?
The canonical SMILES for ethane;[2-[1-(ethylamino)-2-hydroxyethoxy]-2-[(2-methylpropan-2-yl)oxy]ethyl] N-[3-[2-(3-hydroxypropanoylamino)ethylamino]-3-oxopropyl]carbamate is CC.CC.CCNC(CO)OC(COC(=O)NCCC(=O)NCCNC(=O)CCO)OC(C)(C)C.
What is the InChIKey of ethane;[2-[1-(ethylamino)-2-hydroxyethoxy]-2-[(2-methylpropan-2-yl)oxy]ethyl] N-[3-[2-(3-hydroxypropanoylamino)ethylamino]-3-oxopropyl]carbamate?
The InChIKey is DORWBKZVSNASSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N4O8.2C2H6/c1-5-20-16(12-25)30-17(31-19(2,3)4)13-29-18(28)23-8-6-14(26)21-9-10-22-15(27)7-11-24;2*1-2/h16-17,20,24-25H,5-13H2,1-4H3,(H,21,26)(H,22,27)(H,23,28);2*1-2H3.
What are the key properties of ethane;[2-[1-(ethylamino)-2-hydroxyethoxy]-2-[(2-methylpropan-2-yl)oxy]ethyl] N-[3-[2-(3-hydroxypropanoylamino)ethylamino]-3-oxopropyl]carbamate?
ethane;[2-[1-(ethylamino)-2-hydroxyethoxy]-2-[(2-methylpropan-2-yl)oxy]ethyl] N-[3-[2-(3-hydroxypropanoylamino)ethylamino]-3-oxopropyl]carbamate has a molecular weight of 510.67 g/mol, XLogP of 0.86, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[2-[1-(ethylamino)-2-hydroxyethoxy]-2-[(2-methylpropan-2-yl)oxy]ethyl] N-[3-[2-(3-hydroxypropanoylamino)ethylamino]-3-oxopropyl]carbamate is sourced from PubChem (CID 144829353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).