but-3-enyl (5R,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C27H42N2O6 — CID 23895951

IUPACbut-3-enyl (5R,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCCOC(=O)[C@H]1[C@H]2C(=O)N(C(CC)CO)C(C(=O)N(CC=C)CCCC)C23CC(C)[C@]1(C)O3
InChIInChI=1S/C27H42N2O6/c1-7-11-14-28(13-9-3)24(32)22-27-16-18(5)26(6,35-27)21(25(33)34-15-12-8-2)20(27)23(31)29(22)19(10-4)17-30/h8-9,18-22,30H,2-3,7,10-17H2,1,4-6H3/t18?,19?,20-,21+,22?,26-,27?/m0/s1
InChIKeyGJEMFRGZPWBTBS-RQQJLXRFSA-N
MW490.64 g/mol
LogP2.70
Rot. Bonds13

About but-3-enyl (5R,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

but-3-enyl (5R,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23895951) has the molecular formula C27H42N2O6 and a molecular weight of 490.64 g/mol. Its IUPAC name is but-3-enyl (5R,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Namebut-3-enyl (5R,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID23895951
Molecular FormulaC27H42N2O6
Molecular Weight490.64 g/mol
Exact Mass490.30
IUPAC Namebut-3-enyl (5R,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCCOC(=O)[C@H]1[C@H]2C(=O)N(C(CC)CO)C(C(=O)N(CC=C)CCCC)C23CC(C)[C@]1(C)O3
InChIInChI=1S/C27H42N2O6/c1-7-11-14-28(13-9-3)24(32)22-27-16-18(5)26(6,35-27)21(25(33)34-15-12-8-2)20(27)23(31)29(22)19(10-4)17-30/h8-9,18-22,30H,2-3,7,10-17H2,1,4-6H3/t18?,19?,20-,21+,22?,26-,27?/m0/s1
InChIKeyGJEMFRGZPWBTBS-RQQJLXRFSA-N
XLogP2.70
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 ≤ 52.70
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,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate with MolForge

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Related Compounds

but-3-enyl (5R,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23951775
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
but-3-enyl (5R,6R,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-(3-hydroxypropyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23839964
but-3-enyl (5R,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-7,8-dimethyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23839756
pent-4-enyl (5R,6R,7R)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7,8-dimethyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23868191
hex-5-enyl (5R,6R,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23980032
but-3-enyl (5R,6S,7S)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23979851
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
pent-4-enyl (5R,6S,7S)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23951764
(5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-2-N-pentyl-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23813760
(5R,6R,7R)-2-N-tert-butyl-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-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 23813749
prop-2-enyl (5R,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23895315

Frequently Asked Questions

What is the IUPAC name of but-3-enyl (5R,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The IUPAC name of but-3-enyl (5R,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23895951) is but-3-enyl (5R,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.
What is the SMILES notation for but-3-enyl (5R,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The canonical SMILES for but-3-enyl (5R,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCOC(=O)[C@H]1[C@H]2C(=O)N(C(CC)CO)C(C(=O)N(CC=C)CCCC)C23CC(C)[C@]1(C)O3.
What is the InChIKey of but-3-enyl (5R,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The InChIKey is GJEMFRGZPWBTBS-RQQJLXRFSA-N. The full InChI is InChI=1S/C27H42N2O6/c1-7-11-14-28(13-9-3)24(32)22-27-16-18(5)26(6,35-27)21(25(33)34-15-12-8-2)20(27)23(31)29(22)19(10-4)17-30/h8-9,18-22,30H,2-3,7,10-17H2,1,4-6H3/t18?,19?,20-,21+,22?,26-,27?/m0/s1.
What are the key properties of but-3-enyl (5R,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
but-3-enyl (5R,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-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 2.70, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl (5R,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23895951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).