[(1R,2R,3S,5S)-5-[(2-amino-2-oxoethyl)carbamoyl]-3-(cyclohexylcarbamoylamino)-5-hydroxy-2-(prop-2-enylcarbamoyloxy)cyclohexyl] N-prop-2-enylcarbamate

C24H38N6O8 — CID 44716551

IUPAC[(1R,2R,3S,5S)-5-[(2-amino-2-oxoethyl)carbamoyl]-3-(cyclohexylcarbamoylamino)-5-hydroxy-2-(prop-2-enylcarbamoyloxy)cyclohexyl] N-prop-2-enylcarbamate
SMILESC=CCNC(=O)O[C@@H]1[C@@H](NC(=O)NC2CCCCC2)C[C@@](O)(C(=O)NCC(N)=O)C[C@H]1OC(=O)NCC=C
InChIInChI=1S/C24H38N6O8/c1-3-10-26-22(34)37-17-13-24(36,20(32)28-14-18(25)31)12-16(19(17)38-23(35)27-11-4-2)30-21(33)29-15-8-6-5-7-9-15/h3-4,15-17,19,36H,1-2,5-14H2,(H2,25,31)(H,26,34)(H,27,35)(H,28,32)(H2,29,30,33)/t16-,17+,19+,24-/m0/s1
InChIKeyOSZDBZCRYULBBD-PXBRLVMASA-N
MW538.60 g/mol
LogP-0.33
Rot. Bonds11

About [(1R,2R,3S,5S)-5-[(2-amino-2-oxoethyl)carbamoyl]-3-(cyclohexylcarbamoylamino)-5-hydroxy-2-(prop-2-enylcarbamoyloxy)cyclohexyl] N-prop-2-enylcarbamate

[(1R,2R,3S,5S)-5-[(2-amino-2-oxoethyl)carbamoyl]-3-(cyclohexylcarbamoylamino)-5-hydroxy-2-(prop-2-enylcarbamoyloxy)cyclohexyl] N-prop-2-enylcarbamate (PubChem CID 44716551) has the molecular formula C24H38N6O8 and a molecular weight of 538.60 g/mol. Its IUPAC name is [(1R,2R,3S,5S)-5-[(2-amino-2-oxoethyl)carbamoyl]-3-(cyclohexylcarbamoylamino)-5-hydroxy-2-(prop-2-enylcarbamoyloxy)cyclohexyl] N-prop-2-enylcarbamate.

Molecular Properties

Compound Name[(1R,2R,3S,5S)-5-[(2-amino-2-oxoethyl)carbamoyl]-3-(cyclohexylcarbamoylamino)-5-hydroxy-2-(prop-2-enylcarbamoyloxy)cyclohexyl] N-prop-2-enylcarbamate
PubChem CID44716551
Molecular FormulaC24H38N6O8
Molecular Weight538.60 g/mol
Exact Mass538.28
IUPAC Name[(1R,2R,3S,5S)-5-[(2-amino-2-oxoethyl)carbamoyl]-3-(cyclohexylcarbamoylamino)-5-hydroxy-2-(prop-2-enylcarbamoyloxy)cyclohexyl] N-prop-2-enylcarbamate
SMILESC=CCNC(=O)O[C@@H]1[C@@H](NC(=O)NC2CCCCC2)C[C@@](O)(C(=O)NCC(N)=O)C[C@H]1OC(=O)NCC=C
InChIInChI=1S/C24H38N6O8/c1-3-10-26-22(34)37-17-13-24(36,20(32)28-14-18(25)31)12-16(19(17)38-23(35)27-11-4-2)30-21(33)29-15-8-6-5-7-9-15/h3-4,15-17,19,36H,1-2,5-14H2,(H2,25,31)(H,26,34)(H,27,35)(H,28,32)(H2,29,30,33)/t16-,17+,19+,24-/m0/s1
InChIKeyOSZDBZCRYULBBD-PXBRLVMASA-N
XLogP-0.33
TPSA210.21 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.60
LogP ≤ 5-0.33
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1R,2R,3S,5S)-5-[(2-amino-2-oxoethyl)carbamoyl]-3-(cyclohexylcarbamoylamino)-5-hydroxy-2-(prop-2-enylcarbamoyloxy)cyclohexyl] N-prop-2-enylcarbamate with MolForge

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Related Compounds

[5-[(2-amino-2-oxoethyl)carbamoyl]-3-(cyclohexylcarbamoylamino)-2,5-dihydroxycyclohexyl] N-prop-2-enylcarbamate
CID 3451938
[5-[(2-amino-2-oxoethyl)carbamoyl]-5-hydroxy-2-(prop-2-enylcarbamoyloxy)-3-(propylcarbamoylamino)cyclohexyl] N-prop-2-enylcarbamate
CID 3728106
(1S,3S,4R,5R)-N-(2-amino-2-oxoethyl)-3-(cyclohexylcarbamoylamino)-1,4,5-trihydroxycyclohexane-1-carboxamide
CID 11865651
N-cyclohexylprop-2-enamide;N-prop-2-enylprop-2-enamide
CID 174429231
prop-2-enyl N-cyclohexylcarbamate
CID 11126927
methyl 2-[[3-(cyclohexylcarbamoylamino)-1,4,5-trihydroxycyclohexanecarbonyl]amino]-3-methylbutanoate
CID 3870956
1-[2-(aminomethyl)cyclohexyl]-3-cyclobutylurea
CID 116658641
N-cyclooctyl-2-(prop-2-enylamino)acetamide
CID 78908315
1-cyclobutyl-3-cyclohexylurea
CID 17217147
(1S,3S,4R,5R)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-3-(cyclohexylcarbamoylamino)-1,4,5-trihydroxycyclohexane-1-carboxamide
CID 7127882
1-(4-hydroxycyclohexyl)-3-prop-2-enylurea
CID 130701517
2-(cyclohexylcarbamoylamino)oxyacetamide
CID 112549830

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,5S)-5-[(2-amino-2-oxoethyl)carbamoyl]-3-(cyclohexylcarbamoylamino)-5-hydroxy-2-(prop-2-enylcarbamoyloxy)cyclohexyl] N-prop-2-enylcarbamate?
The IUPAC name of [(1R,2R,3S,5S)-5-[(2-amino-2-oxoethyl)carbamoyl]-3-(cyclohexylcarbamoylamino)-5-hydroxy-2-(prop-2-enylcarbamoyloxy)cyclohexyl] N-prop-2-enylcarbamate (CID 44716551) is [(1R,2R,3S,5S)-5-[(2-amino-2-oxoethyl)carbamoyl]-3-(cyclohexylcarbamoylamino)-5-hydroxy-2-(prop-2-enylcarbamoyloxy)cyclohexyl] N-prop-2-enylcarbamate.
What is the SMILES notation for [(1R,2R,3S,5S)-5-[(2-amino-2-oxoethyl)carbamoyl]-3-(cyclohexylcarbamoylamino)-5-hydroxy-2-(prop-2-enylcarbamoyloxy)cyclohexyl] N-prop-2-enylcarbamate?
The canonical SMILES for [(1R,2R,3S,5S)-5-[(2-amino-2-oxoethyl)carbamoyl]-3-(cyclohexylcarbamoylamino)-5-hydroxy-2-(prop-2-enylcarbamoyloxy)cyclohexyl] N-prop-2-enylcarbamate is C=CCNC(=O)O[C@@H]1[C@@H](NC(=O)NC2CCCCC2)C[C@@](O)(C(=O)NCC(N)=O)C[C@H]1OC(=O)NCC=C.
What is the InChIKey of [(1R,2R,3S,5S)-5-[(2-amino-2-oxoethyl)carbamoyl]-3-(cyclohexylcarbamoylamino)-5-hydroxy-2-(prop-2-enylcarbamoyloxy)cyclohexyl] N-prop-2-enylcarbamate?
The InChIKey is OSZDBZCRYULBBD-PXBRLVMASA-N. The full InChI is InChI=1S/C24H38N6O8/c1-3-10-26-22(34)37-17-13-24(36,20(32)28-14-18(25)31)12-16(19(17)38-23(35)27-11-4-2)30-21(33)29-15-8-6-5-7-9-15/h3-4,15-17,19,36H,1-2,5-14H2,(H2,25,31)(H,26,34)(H,27,35)(H,28,32)(H2,29,30,33)/t16-,17+,19+,24-/m0/s1.
What are the key properties of [(1R,2R,3S,5S)-5-[(2-amino-2-oxoethyl)carbamoyl]-3-(cyclohexylcarbamoylamino)-5-hydroxy-2-(prop-2-enylcarbamoyloxy)cyclohexyl] N-prop-2-enylcarbamate?
[(1R,2R,3S,5S)-5-[(2-amino-2-oxoethyl)carbamoyl]-3-(cyclohexylcarbamoylamino)-5-hydroxy-2-(prop-2-enylcarbamoyloxy)cyclohexyl] N-prop-2-enylcarbamate has a molecular weight of 538.60 g/mol, XLogP of -0.33, 11 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,5S)-5-[(2-amino-2-oxoethyl)carbamoyl]-3-(cyclohexylcarbamoylamino)-5-hydroxy-2-(prop-2-enylcarbamoyloxy)cyclohexyl] N-prop-2-enylcarbamate is sourced from PubChem (CID 44716551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).