but-3-enyl (5R,6R,7R)-7-ethyl-3-(2-hydroxyethyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C26H40N2O6 — CID 23978804

IUPACbut-3-enyl (5R,6R,7R)-7-ethyl-3-(2-hydroxyethyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCCOC(=O)[C@@H]1[C@H]2C(=O)N(CCO)C(C(=O)N(CC=C)CCCCC)C23CC[C@@]1(CC)O3
InChIInChI=1S/C26H40N2O6/c1-5-9-11-15-27(14-7-3)23(31)21-26-13-12-25(8-4,34-26)20(24(32)33-18-10-6-2)19(26)22(30)28(21)16-17-29/h6-7,19-21,29H,2-3,5,8-18H2,1,4H3/t19-,20-,21?,25+,26?/m0/s1
InChIKeyLOBUSMMZGRBLLT-NSUMUHNDSA-N
MW476.61 g/mol
LogP2.46
Rot. Bonds14

About but-3-enyl (5R,6R,7R)-7-ethyl-3-(2-hydroxyethyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

but-3-enyl (5R,6R,7R)-7-ethyl-3-(2-hydroxyethyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23978804) has the molecular formula C26H40N2O6 and a molecular weight of 476.61 g/mol. Its IUPAC name is but-3-enyl (5R,6R,7R)-7-ethyl-3-(2-hydroxyethyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Namebut-3-enyl (5R,6R,7R)-7-ethyl-3-(2-hydroxyethyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID23978804
Molecular FormulaC26H40N2O6
Molecular Weight476.61 g/mol
Exact Mass476.29
IUPAC Namebut-3-enyl (5R,6R,7R)-7-ethyl-3-(2-hydroxyethyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCCOC(=O)[C@@H]1[C@H]2C(=O)N(CCO)C(C(=O)N(CC=C)CCCCC)C23CC[C@@]1(CC)O3
InChIInChI=1S/C26H40N2O6/c1-5-9-11-15-27(14-7-3)23(31)21-26-13-12-25(8-4,34-26)20(24(32)33-18-10-6-2)19(26)22(30)28(21)16-17-29/h6-7,19-21,29H,2-3,5,8-18H2,1,4H3/t19-,20-,21?,25+,26?/m0/s1
InChIKeyLOBUSMMZGRBLLT-NSUMUHNDSA-N
XLogP2.46
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.61
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze but-3-enyl (5R,6R,7R)-7-ethyl-3-(2-hydroxyethyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate with MolForge

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Related Compounds

hex-5-enyl (5R,6S,7S)-7-ethyl-3-(2-hydroxyethyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23923203
pent-4-enyl (5R,6S,7S)-7-ethyl-3-(5-hydroxypentyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23923308
but-3-enyl (5R,6R,7R)-7-ethyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23838872
but-3-enyl (5R,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-7-ethyl-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23950982
(5R,6R,7R)-7-ethyl-3-(4-hydroxybutyl)-6-N-methyl-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23896820
but-3-enyl (5R,6R,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23867136
(5R,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 23895277
but-3-enyl (5R,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23923906
pent-4-enyl (5R,6R,7R)-7-ethyl-3-(3-hydroxypropyl)-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23895046
hex-5-enyl (5R,6R,7R)-3-(4-hydroxybutyl)-7-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23950911
pent-4-enyl (5R,6R,7R)-3-(2-hydroxyethyl)-7,8-dimethyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23924103
(5R,6R,7R)-3-(2-hydroxyethyl)-6-N,7-dimethyl-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23753636

Frequently Asked Questions

What is the IUPAC name of but-3-enyl (5R,6R,7R)-7-ethyl-3-(2-hydroxyethyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The IUPAC name of but-3-enyl (5R,6R,7R)-7-ethyl-3-(2-hydroxyethyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23978804) is but-3-enyl (5R,6R,7R)-7-ethyl-3-(2-hydroxyethyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.
What is the SMILES notation for but-3-enyl (5R,6R,7R)-7-ethyl-3-(2-hydroxyethyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The canonical SMILES for but-3-enyl (5R,6R,7R)-7-ethyl-3-(2-hydroxyethyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCOC(=O)[C@@H]1[C@H]2C(=O)N(CCO)C(C(=O)N(CC=C)CCCCC)C23CC[C@@]1(CC)O3.
What is the InChIKey of but-3-enyl (5R,6R,7R)-7-ethyl-3-(2-hydroxyethyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The InChIKey is LOBUSMMZGRBLLT-NSUMUHNDSA-N. The full InChI is InChI=1S/C26H40N2O6/c1-5-9-11-15-27(14-7-3)23(31)21-26-13-12-25(8-4,34-26)20(24(32)33-18-10-6-2)19(26)22(30)28(21)16-17-29/h6-7,19-21,29H,2-3,5,8-18H2,1,4H3/t19-,20-,21?,25+,26?/m0/s1.
What are the key properties of but-3-enyl (5R,6R,7R)-7-ethyl-3-(2-hydroxyethyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
but-3-enyl (5R,6R,7R)-7-ethyl-3-(2-hydroxyethyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 476.61 g/mol, XLogP of 2.46, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl (5R,6R,7R)-7-ethyl-3-(2-hydroxyethyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23978804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).