(1R,2R,5S,6S,7S)-3-(4-hydroxybutyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid

C22H34N2O6 — CID 25075785

IUPAC(1R,2R,5S,6S,7S)-3-(4-hydroxybutyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
SMILESC=CCN(CCCCC)C(=O)[C@@H]1N(CCCCO)C(=O)[C@H]2[C@H](C(=O)O)[C@@H]3CC[C@]12O3
InChIInChI=1S/C22H34N2O6/c1-3-5-6-12-23(11-4-2)20(27)18-22-10-9-15(30-22)16(21(28)29)17(22)19(26)24(18)13-7-8-14-25/h4,15-18,25H,2-3,5-14H2,1H3,(H,28,29)/t15-,16+,17+,18-,22+/m0/s1
InChIKeyBDADKSVRKOELEA-IUHXOWBESA-N
MW422.52 g/mol
LogP1.42
Rot. Bonds12

About (1R,2R,5S,6S,7S)-3-(4-hydroxybutyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid

(1R,2R,5S,6S,7S)-3-(4-hydroxybutyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (PubChem CID 25075785) has the molecular formula C22H34N2O6 and a molecular weight of 422.52 g/mol. Its IUPAC name is (1R,2R,5S,6S,7S)-3-(4-hydroxybutyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,5S,6S,7S)-3-(4-hydroxybutyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
PubChem CID25075785
Molecular FormulaC22H34N2O6
Molecular Weight422.52 g/mol
Exact Mass422.24
IUPAC Name(1R,2R,5S,6S,7S)-3-(4-hydroxybutyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
SMILESC=CCN(CCCCC)C(=O)[C@@H]1N(CCCCO)C(=O)[C@H]2[C@H](C(=O)O)[C@@H]3CC[C@]12O3
InChIInChI=1S/C22H34N2O6/c1-3-5-6-12-23(11-4-2)20(27)18-22-10-9-15(30-22)16(21(28)29)17(22)19(26)24(18)13-7-8-14-25/h4,15-18,25H,2-3,5-14H2,1H3,(H,28,29)/t15-,16+,17+,18-,22+/m0/s1
InChIKeyBDADKSVRKOELEA-IUHXOWBESA-N
XLogP1.42
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(5R,6R,7R)-3-(3-hydroxypropyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 25075256
(1S,2S,5R,6R,7R)-3-(3-hydroxypropyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 25092785
(5R,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 25088619
(5R,6R,7R)-3-(5-hydroxypentyl)-4-oxo-2-N-pentyl-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 25090162
(5R,6R,7R)-3-(3-hydroxypropyl)-4-oxo-2-N-pentyl-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 25075434
ethyl (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 25082070
ethyl (1S,2S,5R,6R,7R)-3-(5-hydroxypentyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25091836
ethyl (1R,2R,5S,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 25091307
(5R,6R,7R)-6-N-benzyl-3-(4-hydroxybutyl)-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 23783027
but-3-enyl (5R,6R,7R)-3-(5-hydroxypentyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25076738
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
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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,6S,7S)-3-(4-hydroxybutyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?
The IUPAC name of (1R,2R,5S,6S,7S)-3-(4-hydroxybutyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (CID 25075785) is (1R,2R,5S,6S,7S)-3-(4-hydroxybutyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid.
What is the SMILES notation for (1R,2R,5S,6S,7S)-3-(4-hydroxybutyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?
The canonical SMILES for (1R,2R,5S,6S,7S)-3-(4-hydroxybutyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is C=CCN(CCCCC)C(=O)[C@@H]1N(CCCCO)C(=O)[C@H]2[C@H](C(=O)O)[C@@H]3CC[C@]12O3.
What is the InChIKey of (1R,2R,5S,6S,7S)-3-(4-hydroxybutyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?
The InChIKey is BDADKSVRKOELEA-IUHXOWBESA-N. The full InChI is InChI=1S/C22H34N2O6/c1-3-5-6-12-23(11-4-2)20(27)18-22-10-9-15(30-22)16(21(28)29)17(22)19(26)24(18)13-7-8-14-25/h4,15-18,25H,2-3,5-14H2,1H3,(H,28,29)/t15-,16+,17+,18-,22+/m0/s1.
What are the key properties of (1R,2R,5S,6S,7S)-3-(4-hydroxybutyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?
(1R,2R,5S,6S,7S)-3-(4-hydroxybutyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid has a molecular weight of 422.52 g/mol, XLogP of 1.42, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S,6S,7S)-3-(4-hydroxybutyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is sourced from PubChem (CID 25075785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).