pent-4-enyl (5R,6R,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C27H42N2O6 — CID 25089254

IUPACpent-4-enyl (5R,6R,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCCCOC(=O)[C@@H]1[C@H]2C(=O)N(CCCCCO)C(C(=O)N(CC=C)C(C)(C)C)C23CC[C@H]1O3
InChIInChI=1S/C27H42N2O6/c1-6-8-12-18-34-25(33)20-19-13-14-27(35-19)21(20)23(31)28(16-10-9-11-17-30)22(27)24(32)29(15-7-2)26(3,4)5/h6-7,19-22,30H,1-2,8-18H2,3-5H3/t19-,20+,21+,22?,27?/m1/s1
InChIKeyGNXQWWJLZVOAIW-XXGMPUJMSA-N
MW490.64 g/mol
LogP2.85
Rot. Bonds13

About pent-4-enyl (5R,6R,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

pent-4-enyl (5R,6R,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 25089254) has the molecular formula C27H42N2O6 and a molecular weight of 490.64 g/mol. Its IUPAC name is pent-4-enyl (5R,6R,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Namepent-4-enyl (5R,6R,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID25089254
Molecular FormulaC27H42N2O6
Molecular Weight490.64 g/mol
Exact Mass490.30
IUPAC Namepent-4-enyl (5R,6R,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCCCOC(=O)[C@@H]1[C@H]2C(=O)N(CCCCCO)C(C(=O)N(CC=C)C(C)(C)C)C23CC[C@H]1O3
InChIInChI=1S/C27H42N2O6/c1-6-8-12-18-34-25(33)20-19-13-14-27(35-19)21(20)23(31)28(16-10-9-11-17-30)22(27)24(32)29(15-7-2)26(3,4)5/h6-7,19-22,30H,1-2,8-18H2,3-5H3/t19-,20+,21+,22?,27?/m1/s1
InChIKeyGNXQWWJLZVOAIW-XXGMPUJMSA-N
XLogP2.85
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.64
LogP ≤ 52.85
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'}

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Related Compounds

but-3-enyl (5R,6S,7S)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25078912
ethyl (5R,6S,7S)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25078842
pent-4-enyl (5R,6S,7S)-3-(5-hydroxypentyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25091068
but-3-enyl (5R,6R,7S)-3-(3-hydroxypropyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23867184
pent-4-enyl (5R,6S,7S)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25080465
pent-4-enyl (5R,6S,7S)-3-(3-hydroxypropyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25088643
hex-5-enyl (5R,6S,7S)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25083746
pent-4-enyl (5R,6S,7R)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23896064
hex-5-enyl (5R,6R,7R)-3-(6-hydroxyhexyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25078887
pent-4-enyl (5R,6S,7S)-3-(6-hydroxyhexyl)-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25089773
but-3-enyl (5R,6R,7R)-3-(4-hydroxybutyl)-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25078891
(5R,6S,7S)-2-N-tert-butyl-3-(6-hydroxyhexyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25075575

Frequently Asked Questions

What is the IUPAC name of pent-4-enyl (5R,6R,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The IUPAC name of pent-4-enyl (5R,6R,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 25089254) is pent-4-enyl (5R,6R,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.
What is the SMILES notation for pent-4-enyl (5R,6R,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The canonical SMILES for pent-4-enyl (5R,6R,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCCOC(=O)[C@@H]1[C@H]2C(=O)N(CCCCCO)C(C(=O)N(CC=C)C(C)(C)C)C23CC[C@H]1O3.
What is the InChIKey of pent-4-enyl (5R,6R,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The InChIKey is GNXQWWJLZVOAIW-XXGMPUJMSA-N. The full InChI is InChI=1S/C27H42N2O6/c1-6-8-12-18-34-25(33)20-19-13-14-27(35-19)21(20)23(31)28(16-10-9-11-17-30)22(27)24(32)29(15-7-2)26(3,4)5/h6-7,19-22,30H,1-2,8-18H2,3-5H3/t19-,20+,21+,22?,27?/m1/s1.
What are the key properties of pent-4-enyl (5R,6R,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
pent-4-enyl (5R,6R,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 490.64 g/mol, XLogP of 2.85, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pent-4-enyl (5R,6R,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 25089254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).