[(E)-4-[[3-[[(2R,5S)-5-hydroxy-2-tetracyclo[5.2.1.03,8.05,8]decanyl]amino]-2-methanimidoyl-2-methyl-1-(2-methylpropoxy)-3-oxopropyl]amino]-2,2-dimethylbut-3-enyl] carbamate

C26H42N4O5 — CID 143462621

IUPAC[(E)-4-[[3-[[(2R,5S)-5-hydroxy-2-tetracyclo[5.2.1.03,8.05,8]decanyl]amino]-2-methanimidoyl-2-methyl-1-(2-methylpropoxy)-3-oxopropyl]amino]-2,2-dimethylbut-3-enyl] carbamate
SMILES[H]/N=C/C(C)(C(=O)N[C@@H]1C2CC3C[C@]4(O)CC1C34C2)C(N/C=C/C(C)(C)COC(N)=O)OCC(C)C
InChIInChI=1S/C26H42N4O5/c1-15(2)12-34-21(29-7-6-23(3,4)14-35-22(28)32)24(5,13-27)20(31)30-19-16-8-17-10-25(33)11-18(19)26(17,25)9-16/h6-7,13,15-19,21,27,29,33H,8-12,14H2,1-5H3,(H2,28,32)(H,30,31)/b7-6+,27-13+/t16?,17?,18?,19-,21?,24?,25+,26?/m1/s1
InChIKeyJYOMRWFIXKQFHJ-QKCCHATPSA-N
MW490.65 g/mol
LogP2.53
Rot. Bonds12

About [(E)-4-[[3-[[(2R,5S)-5-hydroxy-2-tetracyclo[5.2.1.03,8.05,8]decanyl]amino]-2-methanimidoyl-2-methyl-1-(2-methylpropoxy)-3-oxopropyl]amino]-2,2-dimethylbut-3-enyl] carbamate

[(E)-4-[[3-[[(2R,5S)-5-hydroxy-2-tetracyclo[5.2.1.03,8.05,8]decanyl]amino]-2-methanimidoyl-2-methyl-1-(2-methylpropoxy)-3-oxopropyl]amino]-2,2-dimethylbut-3-enyl] carbamate (PubChem CID 143462621) has the molecular formula C26H42N4O5 and a molecular weight of 490.65 g/mol. Its IUPAC name is [(E)-4-[[3-[[(2R,5S)-5-hydroxy-2-tetracyclo[5.2.1.03,8.05,8]decanyl]amino]-2-methanimidoyl-2-methyl-1-(2-methylpropoxy)-3-oxopropyl]amino]-2,2-dimethylbut-3-enyl] carbamate.

Molecular Properties

Compound Name[(E)-4-[[3-[[(2R,5S)-5-hydroxy-2-tetracyclo[5.2.1.03,8.05,8]decanyl]amino]-2-methanimidoyl-2-methyl-1-(2-methylpropoxy)-3-oxopropyl]amino]-2,2-dimethylbut-3-enyl] carbamate
PubChem CID143462621
Molecular FormulaC26H42N4O5
Molecular Weight490.65 g/mol
Exact Mass490.32
IUPAC Name[(E)-4-[[3-[[(2R,5S)-5-hydroxy-2-tetracyclo[5.2.1.03,8.05,8]decanyl]amino]-2-methanimidoyl-2-methyl-1-(2-methylpropoxy)-3-oxopropyl]amino]-2,2-dimethylbut-3-enyl] carbamate
SMILES[H]/N=C/C(C)(C(=O)N[C@@H]1C2CC3C[C@]4(O)CC1C34C2)C(N/C=C/C(C)(C)COC(N)=O)OCC(C)C
InChIInChI=1S/C26H42N4O5/c1-15(2)12-34-21(29-7-6-23(3,4)14-35-22(28)32)24(5,13-27)20(31)30-19-16-8-17-10-25(33)11-18(19)26(17,25)9-16/h6-7,13,15-19,21,27,29,33H,8-12,14H2,1-5H3,(H2,28,32)(H,30,31)/b7-6+,27-13+/t16?,17?,18?,19-,21?,24?,25+,26?/m1/s1
InChIKeyJYOMRWFIXKQFHJ-QKCCHATPSA-N
XLogP2.53
TPSA146.76 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.65
LogP ≤ 52.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [(E)-4-[[3-[[(2R,5S)-5-hydroxy-2-tetracyclo[5.2.1.03,8.05,8]decanyl]amino]-2-methanimidoyl-2-methyl-1-(2-methylpropoxy)-3-oxopropyl]amino]-2,2-dimethylbut-3-enyl] carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E)-4-[[3-[[(2R,5S)-5-hydroxy-2-tetracyclo[5.2.1.03,8.05,8]decanyl]amino]-2-methanimidoyl-2-methyl-1-(2-methylpropoxy)-3-oxopropyl]amino]-2,2-dimethylbut-3-enyl] carbamate?
The IUPAC name of [(E)-4-[[3-[[(2R,5S)-5-hydroxy-2-tetracyclo[5.2.1.03,8.05,8]decanyl]amino]-2-methanimidoyl-2-methyl-1-(2-methylpropoxy)-3-oxopropyl]amino]-2,2-dimethylbut-3-enyl] carbamate (CID 143462621) is [(E)-4-[[3-[[(2R,5S)-5-hydroxy-2-tetracyclo[5.2.1.03,8.05,8]decanyl]amino]-2-methanimidoyl-2-methyl-1-(2-methylpropoxy)-3-oxopropyl]amino]-2,2-dimethylbut-3-enyl] carbamate.
What is the SMILES notation for [(E)-4-[[3-[[(2R,5S)-5-hydroxy-2-tetracyclo[5.2.1.03,8.05,8]decanyl]amino]-2-methanimidoyl-2-methyl-1-(2-methylpropoxy)-3-oxopropyl]amino]-2,2-dimethylbut-3-enyl] carbamate?
The canonical SMILES for [(E)-4-[[3-[[(2R,5S)-5-hydroxy-2-tetracyclo[5.2.1.03,8.05,8]decanyl]amino]-2-methanimidoyl-2-methyl-1-(2-methylpropoxy)-3-oxopropyl]amino]-2,2-dimethylbut-3-enyl] carbamate is [H]/N=C/C(C)(C(=O)N[C@@H]1C2CC3C[C@]4(O)CC1C34C2)C(N/C=C/C(C)(C)COC(N)=O)OCC(C)C.
What is the InChIKey of [(E)-4-[[3-[[(2R,5S)-5-hydroxy-2-tetracyclo[5.2.1.03,8.05,8]decanyl]amino]-2-methanimidoyl-2-methyl-1-(2-methylpropoxy)-3-oxopropyl]amino]-2,2-dimethylbut-3-enyl] carbamate?
The InChIKey is JYOMRWFIXKQFHJ-QKCCHATPSA-N. The full InChI is InChI=1S/C26H42N4O5/c1-15(2)12-34-21(29-7-6-23(3,4)14-35-22(28)32)24(5,13-27)20(31)30-19-16-8-17-10-25(33)11-18(19)26(17,25)9-16/h6-7,13,15-19,21,27,29,33H,8-12,14H2,1-5H3,(H2,28,32)(H,30,31)/b7-6+,27-13+/t16?,17?,18?,19-,21?,24?,25+,26?/m1/s1.
What are the key properties of [(E)-4-[[3-[[(2R,5S)-5-hydroxy-2-tetracyclo[5.2.1.03,8.05,8]decanyl]amino]-2-methanimidoyl-2-methyl-1-(2-methylpropoxy)-3-oxopropyl]amino]-2,2-dimethylbut-3-enyl] carbamate?
[(E)-4-[[3-[[(2R,5S)-5-hydroxy-2-tetracyclo[5.2.1.03,8.05,8]decanyl]amino]-2-methanimidoyl-2-methyl-1-(2-methylpropoxy)-3-oxopropyl]amino]-2,2-dimethylbut-3-enyl] carbamate has a molecular weight of 490.65 g/mol, XLogP of 2.53, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-[[3-[[(2R,5S)-5-hydroxy-2-tetracyclo[5.2.1.03,8.05,8]decanyl]amino]-2-methanimidoyl-2-methyl-1-(2-methylpropoxy)-3-oxopropyl]amino]-2,2-dimethylbut-3-enyl] carbamate is sourced from PubChem (CID 143462621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).