[5-[(2-amino-2-oxoethyl)carbamoyl]-3-[(2,4-difluorophenyl)carbamoylamino]-5-hydroxy-2-(prop-2-enylcarbamoyloxy)cyclohexyl] N-prop-2-enylcarbamate

C24H30F2N6O8 — CID 3513305

IUPAC[5-[(2-amino-2-oxoethyl)carbamoyl]-3-[(2,4-difluorophenyl)carbamoylamino]-5-hydroxy-2-(prop-2-enylcarbamoyloxy)cyclohexyl] N-prop-2-enylcarbamate
SMILESC=CCNC(=O)OC1CC(O)(C(=O)NCC(N)=O)CC(NC(=O)Nc2ccc(F)cc2F)C1OC(=O)NCC=C
InChIInChI=1S/C24H30F2N6O8/c1-3-7-28-22(36)39-17-11-24(38,20(34)30-12-18(27)33)10-16(19(17)40-23(37)29-8-4-2)32-21(35)31-15-6-5-13(25)9-14(15)26/h3-6,9,16-17,19,38H,1-2,7-8,10-12H2,(H2,27,33)(H,28,36)(H,29,37)(H,30,34)(H2,31,32,35)
InChIKeyVQLAZPWSGAWXRF-UHFFFAOYSA-N
MW568.53 g/mol
LogP0.14
Rot. Bonds11

About [5-[(2-amino-2-oxoethyl)carbamoyl]-3-[(2,4-difluorophenyl)carbamoylamino]-5-hydroxy-2-(prop-2-enylcarbamoyloxy)cyclohexyl] N-prop-2-enylcarbamate

[5-[(2-amino-2-oxoethyl)carbamoyl]-3-[(2,4-difluorophenyl)carbamoylamino]-5-hydroxy-2-(prop-2-enylcarbamoyloxy)cyclohexyl] N-prop-2-enylcarbamate (PubChem CID 3513305) has the molecular formula C24H30F2N6O8 and a molecular weight of 568.53 g/mol. Its IUPAC name is [5-[(2-amino-2-oxoethyl)carbamoyl]-3-[(2,4-difluorophenyl)carbamoylamino]-5-hydroxy-2-(prop-2-enylcarbamoyloxy)cyclohexyl] N-prop-2-enylcarbamate.

Molecular Properties

Compound Name[5-[(2-amino-2-oxoethyl)carbamoyl]-3-[(2,4-difluorophenyl)carbamoylamino]-5-hydroxy-2-(prop-2-enylcarbamoyloxy)cyclohexyl] N-prop-2-enylcarbamate
PubChem CID3513305
Molecular FormulaC24H30F2N6O8
Molecular Weight568.53 g/mol
Exact Mass568.21
IUPAC Name[5-[(2-amino-2-oxoethyl)carbamoyl]-3-[(2,4-difluorophenyl)carbamoylamino]-5-hydroxy-2-(prop-2-enylcarbamoyloxy)cyclohexyl] N-prop-2-enylcarbamate
SMILESC=CCNC(=O)OC1CC(O)(C(=O)NCC(N)=O)CC(NC(=O)Nc2ccc(F)cc2F)C1OC(=O)NCC=C
InChIInChI=1S/C24H30F2N6O8/c1-3-7-28-22(36)39-17-11-24(38,20(34)30-12-18(27)33)10-16(19(17)40-23(37)29-8-4-2)32-21(35)31-15-6-5-13(25)9-14(15)26/h3-6,9,16-17,19,38H,1-2,7-8,10-12H2,(H2,27,33)(H,28,36)(H,29,37)(H,30,34)(H2,31,32,35)
InChIKeyVQLAZPWSGAWXRF-UHFFFAOYSA-N
XLogP0.14
TPSA210.21 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.53
LogP ≤ 50.14
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]-3-[(2,4-difluorophenyl)carbamoylamino]-5-hydroxy-2-(prop-2-enylcarbamoyloxy)cyclohexyl] N-prop-2-enylcarbamate?
The IUPAC name of [5-[(2-amino-2-oxoethyl)carbamoyl]-3-[(2,4-difluorophenyl)carbamoylamino]-5-hydroxy-2-(prop-2-enylcarbamoyloxy)cyclohexyl] N-prop-2-enylcarbamate (CID 3513305) is [5-[(2-amino-2-oxoethyl)carbamoyl]-3-[(2,4-difluorophenyl)carbamoylamino]-5-hydroxy-2-(prop-2-enylcarbamoyloxy)cyclohexyl] N-prop-2-enylcarbamate.
What is the SMILES notation for [5-[(2-amino-2-oxoethyl)carbamoyl]-3-[(2,4-difluorophenyl)carbamoylamino]-5-hydroxy-2-(prop-2-enylcarbamoyloxy)cyclohexyl] N-prop-2-enylcarbamate?
The canonical SMILES for [5-[(2-amino-2-oxoethyl)carbamoyl]-3-[(2,4-difluorophenyl)carbamoylamino]-5-hydroxy-2-(prop-2-enylcarbamoyloxy)cyclohexyl] N-prop-2-enylcarbamate is C=CCNC(=O)OC1CC(O)(C(=O)NCC(N)=O)CC(NC(=O)Nc2ccc(F)cc2F)C1OC(=O)NCC=C.
What is the InChIKey of [5-[(2-amino-2-oxoethyl)carbamoyl]-3-[(2,4-difluorophenyl)carbamoylamino]-5-hydroxy-2-(prop-2-enylcarbamoyloxy)cyclohexyl] N-prop-2-enylcarbamate?
The InChIKey is VQLAZPWSGAWXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N6O8/c1-3-7-28-22(36)39-17-11-24(38,20(34)30-12-18(27)33)10-16(19(17)40-23(37)29-8-4-2)32-21(35)31-15-6-5-13(25)9-14(15)26/h3-6,9,16-17,19,38H,1-2,7-8,10-12H2,(H2,27,33)(H,28,36)(H,29,37)(H,30,34)(H2,31,32,35).
What are the key properties of [5-[(2-amino-2-oxoethyl)carbamoyl]-3-[(2,4-difluorophenyl)carbamoylamino]-5-hydroxy-2-(prop-2-enylcarbamoyloxy)cyclohexyl] N-prop-2-enylcarbamate?
[5-[(2-amino-2-oxoethyl)carbamoyl]-3-[(2,4-difluorophenyl)carbamoylamino]-5-hydroxy-2-(prop-2-enylcarbamoyloxy)cyclohexyl] N-prop-2-enylcarbamate has a molecular weight of 568.53 g/mol, XLogP of 0.14, 11 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]-3-[(2,4-difluorophenyl)carbamoylamino]-5-hydroxy-2-(prop-2-enylcarbamoyloxy)cyclohexyl] N-prop-2-enylcarbamate is sourced from PubChem (CID 3513305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).