pent-4-enyl (5R,6S,7S)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C34H48N2O6 — CID 23781388

IUPACpent-4-enyl (5R,6S,7S)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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([C@@H](CO)CC(C)C)C(C(=O)N(CC=C)c3cc(C)ccc3C)C23CC[C@]1(CC)O3
InChIInChI=1S/C34H48N2O6/c1-8-11-12-18-41-32(40)28-27-30(38)36(25(21-37)19-22(4)5)29(34(27)16-15-33(28,10-3)42-34)31(39)35(17-9-2)26-20-23(6)13-14-24(26)7/h8-9,13-14,20,22,25,27-29,37H,1-2,10-12,15-19,21H2,3-7H3/t25-,27+,28-,29?,33+,34?/m1/s1
InChIKeyIAIKRBRGSAKWNP-UAQAULJPSA-N
MW580.77 g/mol
LogP4.89
Rot. Bonds14

About pent-4-enyl (5R,6S,7S)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

pent-4-enyl (5R,6S,7S)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23781388) has the molecular formula C34H48N2O6 and a molecular weight of 580.77 g/mol. Its IUPAC name is pent-4-enyl (5R,6S,7S)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Namepent-4-enyl (5R,6S,7S)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID23781388
Molecular FormulaC34H48N2O6
Molecular Weight580.77 g/mol
Exact Mass580.35
IUPAC Namepent-4-enyl (5R,6S,7S)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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([C@@H](CO)CC(C)C)C(C(=O)N(CC=C)c3cc(C)ccc3C)C23CC[C@]1(CC)O3
InChIInChI=1S/C34H48N2O6/c1-8-11-12-18-41-32(40)28-27-30(38)36(25(21-37)19-22(4)5)29(34(27)16-15-33(28,10-3)42-34)31(39)35(17-9-2)26-20-23(6)13-14-24(26)7/h8-9,13-14,20,22,25,27-29,37H,1-2,10-12,15-19,21H2,3-7H3/t25-,27+,28-,29?,33+,34?/m1/s1
InChIKeyIAIKRBRGSAKWNP-UAQAULJPSA-N
XLogP4.89
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.77
LogP ≤ 54.89
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)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate with MolForge

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Related Compounds

hex-5-enyl (5R,6R,7R)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23752012
ethyl (5R,6S,7S)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23780723
ethyl (5R,6S,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23780714
hex-5-enyl (5R,6R,7R)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23978941
pent-4-enyl (5R,6S,7S)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23951031
(5R,6S,7S)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23952080
(5R,6R,7R)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23924691
prop-2-enyl (5R,6R,7R)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23752028
pent-4-enyl (5R,6R,7R)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23867081
pent-4-enyl (5R,6R,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23781182
pent-4-enyl (5R,6S,7S)-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23752397
hex-5-enyl (5R,6S,7S)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23781528

Frequently Asked Questions

What is the IUPAC name of pent-4-enyl (5R,6S,7S)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The IUPAC name of pent-4-enyl (5R,6S,7S)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23781388) is pent-4-enyl (5R,6S,7S)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.
What is the SMILES notation for pent-4-enyl (5R,6S,7S)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The canonical SMILES for pent-4-enyl (5R,6S,7S)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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([C@@H](CO)CC(C)C)C(C(=O)N(CC=C)c3cc(C)ccc3C)C23CC[C@]1(CC)O3.
What is the InChIKey of pent-4-enyl (5R,6S,7S)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The InChIKey is IAIKRBRGSAKWNP-UAQAULJPSA-N. The full InChI is InChI=1S/C34H48N2O6/c1-8-11-12-18-41-32(40)28-27-30(38)36(25(21-37)19-22(4)5)29(34(27)16-15-33(28,10-3)42-34)31(39)35(17-9-2)26-20-23(6)13-14-24(26)7/h8-9,13-14,20,22,25,27-29,37H,1-2,10-12,15-19,21H2,3-7H3/t25-,27+,28-,29?,33+,34?/m1/s1.
What are the key properties of pent-4-enyl (5R,6S,7S)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
pent-4-enyl (5R,6S,7S)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 580.77 g/mol, XLogP of 4.89, 14 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)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23781388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).