pent-4-enyl (5R,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-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

C35H50N2O6 — CID 23752383

IUPACpent-4-enyl (5R,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-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
SMILESC=CCCCOC(=O)[C@H]1[C@H]2C(=O)N([C@H](CO)c3ccccc3)C(C(=O)N(CC=C)C(C)(C)CC(C)(C)C)C23CC[C@]1(C)O3
InChIInChI=1S/C35H50N2O6/c1-9-11-15-21-42-31(41)27-26-29(39)37(25(22-38)24-16-13-12-14-17-24)28(35(26)19-18-34(27,8)43-35)30(40)36(20-10-2)33(6,7)23-32(3,4)5/h9-10,12-14,16-17,25-28,38H,1-2,11,15,18-23H2,3-8H3/t25-,26+,27-,28?,34+,35?/m1/s1
InChIKeyKSVIXHWTQWGYNJ-NTLXVTQMSA-N
MW594.79 g/mol
LogP5.22
Rot. Bonds13

About pent-4-enyl (5R,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-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

pent-4-enyl (5R,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-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 (PubChem CID 23752383) has the molecular formula C35H50N2O6 and a molecular weight of 594.79 g/mol. Its IUPAC name is pent-4-enyl (5R,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-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.

Molecular Properties

Compound Namepent-4-enyl (5R,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-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
PubChem CID23752383
Molecular FormulaC35H50N2O6
Molecular Weight594.79 g/mol
Exact Mass594.37
IUPAC Namepent-4-enyl (5R,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-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
SMILESC=CCCCOC(=O)[C@H]1[C@H]2C(=O)N([C@H](CO)c3ccccc3)C(C(=O)N(CC=C)C(C)(C)CC(C)(C)C)C23CC[C@]1(C)O3
InChIInChI=1S/C35H50N2O6/c1-9-11-15-21-42-31(41)27-26-29(39)37(25(22-38)24-16-13-12-14-17-24)28(35(26)19-18-34(27,8)43-35)30(40)36(20-10-2)33(6,7)23-32(3,4)5/h9-10,12-14,16-17,25-28,38H,1-2,11,15,18-23H2,3-8H3/t25-,26+,27-,28?,34+,35?/m1/s1
InChIKeyKSVIXHWTQWGYNJ-NTLXVTQMSA-N
XLogP5.22
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.79
LogP ≤ 55.22
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 pent-4-enyl (5R,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-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 with MolForge

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Related Compounds

pent-4-enyl (5R,6R,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-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 23923062
but-3-enyl (5R,6R,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23923159
hex-5-enyl (5R,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23979202
prop-2-enyl (5R,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-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 23979032
but-3-enyl (5R,6S,7S)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23895289
ethyl (5R,6S,7S)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7-methyl-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 23780710
but-3-enyl (5R,6R,7R)-3-(6-hydroxyhexyl)-7-methyl-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 23838913
ethyl (5R,6R,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23866631
prop-2-enyl (5R,6S,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-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 23979072
pent-4-enyl (5R,6S,7S)-2-[benzyl(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 23867396
pent-4-enyl (5S,6R,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25075366
pent-4-enyl (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25090116

Frequently Asked Questions

What is the IUPAC name of pent-4-enyl (5R,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-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?
The IUPAC name of pent-4-enyl (5R,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-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 23752383) is pent-4-enyl (5R,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-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.
What is the SMILES notation for pent-4-enyl (5R,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-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?
The canonical SMILES for pent-4-enyl (5R,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-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 is C=CCCCOC(=O)[C@H]1[C@H]2C(=O)N([C@H](CO)c3ccccc3)C(C(=O)N(CC=C)C(C)(C)CC(C)(C)C)C23CC[C@]1(C)O3.
What is the InChIKey of pent-4-enyl (5R,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-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?
The InChIKey is KSVIXHWTQWGYNJ-NTLXVTQMSA-N. The full InChI is InChI=1S/C35H50N2O6/c1-9-11-15-21-42-31(41)27-26-29(39)37(25(22-38)24-16-13-12-14-17-24)28(35(26)19-18-34(27,8)43-35)30(40)36(20-10-2)33(6,7)23-32(3,4)5/h9-10,12-14,16-17,25-28,38H,1-2,11,15,18-23H2,3-8H3/t25-,26+,27-,28?,34+,35?/m1/s1.
What are the key properties of pent-4-enyl (5R,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-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?
pent-4-enyl (5R,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-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 has a molecular weight of 594.79 g/mol, XLogP of 5.22, 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,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-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 is sourced from PubChem (CID 23752383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).