[5-[(2-amino-2-oxoethyl)carbamoyl]-5-hydroxy-2-(prop-2-enylcarbamoyloxy)-3-(propylcarbamoylamino)cyclohexyl] N-prop-2-enylcarbamate

C21H34N6O8 — CID 3728106

IUPAC[5-[(2-amino-2-oxoethyl)carbamoyl]-5-hydroxy-2-(prop-2-enylcarbamoyloxy)-3-(propylcarbamoylamino)cyclohexyl] N-prop-2-enylcarbamate
SMILESC=CCNC(=O)OC1CC(O)(C(=O)NCC(N)=O)CC(NC(=O)NCCC)C1OC(=O)NCC=C
InChIInChI=1S/C21H34N6O8/c1-4-7-23-18(30)27-13-10-21(33,17(29)26-12-15(22)28)11-14(34-19(31)24-8-5-2)16(13)35-20(32)25-9-6-3/h5-6,13-14,16,33H,2-4,7-12H2,1H3,(H2,22,28)(H,24,31)(H,25,32)(H,26,29)(H2,23,27,30)
InChIKeyYUIYCERHQACFDQ-UHFFFAOYSA-N
MW498.54 g/mol
LogP-1.25
Rot. Bonds12

About [5-[(2-amino-2-oxoethyl)carbamoyl]-5-hydroxy-2-(prop-2-enylcarbamoyloxy)-3-(propylcarbamoylamino)cyclohexyl] N-prop-2-enylcarbamate

[5-[(2-amino-2-oxoethyl)carbamoyl]-5-hydroxy-2-(prop-2-enylcarbamoyloxy)-3-(propylcarbamoylamino)cyclohexyl] N-prop-2-enylcarbamate (PubChem CID 3728106) has the molecular formula C21H34N6O8 and a molecular weight of 498.54 g/mol. Its IUPAC name is [5-[(2-amino-2-oxoethyl)carbamoyl]-5-hydroxy-2-(prop-2-enylcarbamoyloxy)-3-(propylcarbamoylamino)cyclohexyl] N-prop-2-enylcarbamate.

Molecular Properties

Compound Name[5-[(2-amino-2-oxoethyl)carbamoyl]-5-hydroxy-2-(prop-2-enylcarbamoyloxy)-3-(propylcarbamoylamino)cyclohexyl] N-prop-2-enylcarbamate
PubChem CID3728106
Molecular FormulaC21H34N6O8
Molecular Weight498.54 g/mol
Exact Mass498.24
IUPAC Name[5-[(2-amino-2-oxoethyl)carbamoyl]-5-hydroxy-2-(prop-2-enylcarbamoyloxy)-3-(propylcarbamoylamino)cyclohexyl] N-prop-2-enylcarbamate
SMILESC=CCNC(=O)OC1CC(O)(C(=O)NCC(N)=O)CC(NC(=O)NCCC)C1OC(=O)NCC=C
InChIInChI=1S/C21H34N6O8/c1-4-7-23-18(30)27-13-10-21(33,17(29)26-12-15(22)28)11-14(34-19(31)24-8-5-2)16(13)35-20(32)25-9-6-3/h5-6,13-14,16,33H,2-4,7-12H2,1H3,(H2,22,28)(H,24,31)(H,25,32)(H,26,29)(H2,23,27,30)
InChIKeyYUIYCERHQACFDQ-UHFFFAOYSA-N
XLogP-1.25
TPSA210.21 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.54
LogP ≤ 5-1.25
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[(2-amino-2-oxoethyl)carbamoyl]-5-hydroxy-2-(prop-2-enylcarbamoyloxy)-3-(propylcarbamoylamino)cyclohexyl] N-prop-2-enylcarbamate?
The IUPAC name of [5-[(2-amino-2-oxoethyl)carbamoyl]-5-hydroxy-2-(prop-2-enylcarbamoyloxy)-3-(propylcarbamoylamino)cyclohexyl] N-prop-2-enylcarbamate (CID 3728106) is [5-[(2-amino-2-oxoethyl)carbamoyl]-5-hydroxy-2-(prop-2-enylcarbamoyloxy)-3-(propylcarbamoylamino)cyclohexyl] N-prop-2-enylcarbamate.
What is the SMILES notation for [5-[(2-amino-2-oxoethyl)carbamoyl]-5-hydroxy-2-(prop-2-enylcarbamoyloxy)-3-(propylcarbamoylamino)cyclohexyl] N-prop-2-enylcarbamate?
The canonical SMILES for [5-[(2-amino-2-oxoethyl)carbamoyl]-5-hydroxy-2-(prop-2-enylcarbamoyloxy)-3-(propylcarbamoylamino)cyclohexyl] N-prop-2-enylcarbamate is C=CCNC(=O)OC1CC(O)(C(=O)NCC(N)=O)CC(NC(=O)NCCC)C1OC(=O)NCC=C.
What is the InChIKey of [5-[(2-amino-2-oxoethyl)carbamoyl]-5-hydroxy-2-(prop-2-enylcarbamoyloxy)-3-(propylcarbamoylamino)cyclohexyl] N-prop-2-enylcarbamate?
The InChIKey is YUIYCERHQACFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N6O8/c1-4-7-23-18(30)27-13-10-21(33,17(29)26-12-15(22)28)11-14(34-19(31)24-8-5-2)16(13)35-20(32)25-9-6-3/h5-6,13-14,16,33H,2-4,7-12H2,1H3,(H2,22,28)(H,24,31)(H,25,32)(H,26,29)(H2,23,27,30).
What are the key properties of [5-[(2-amino-2-oxoethyl)carbamoyl]-5-hydroxy-2-(prop-2-enylcarbamoyloxy)-3-(propylcarbamoylamino)cyclohexyl] N-prop-2-enylcarbamate?
[5-[(2-amino-2-oxoethyl)carbamoyl]-5-hydroxy-2-(prop-2-enylcarbamoyloxy)-3-(propylcarbamoylamino)cyclohexyl] N-prop-2-enylcarbamate has a molecular weight of 498.54 g/mol, XLogP of -1.25, 12 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-amino-2-oxoethyl)carbamoyl]-5-hydroxy-2-(prop-2-enylcarbamoyloxy)-3-(propylcarbamoylamino)cyclohexyl] N-prop-2-enylcarbamate is sourced from PubChem (CID 3728106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).