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

About 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

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 (PubChem CID 23951031) has the molecular formula C32H50N2O6 and a molecular weight of 558.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	23951031
Molecular Formula	C32H50N2O6
Molecular Weight	558.76 g/mol
Exact Mass	558.37
IUPAC Name	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
SMILES	C=CCCCOC(=O)[C@H]1[C@H]2C(=O)N(C(CO)CC(C)C)C(C(=O)N(CC=C)C3CCCCC3)C23CC[C@]1(CC)O3
InChI	InChI=1S/C32H50N2O6/c1-6-9-13-19-39-30(38)26-25-28(36)34(24(21-35)20-22(4)5)27(32(25)17-16-31(26,8-3)40-32)29(37)33(18-7-2)23-14-11-10-12-15-23/h6-7,22-27,35H,1-2,8-21H2,3-5H3/t24?,25-,26+,27?,31-,32?/m0/s1
InChIKey	JASNOUCFELCFDL-XLQSONOGSA-N
XLogP	4.40
TPSA	96.38 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	14
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.76
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=CCCCOC(=O)[C@H]1[C@H]2C(=O)N(C(CO)CC(C)C)C(C(=O)N(CC=C)C3CCCCC3)C23CC[C@]1(CC)O3.

What is the InChIKey of 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?

The InChIKey is JASNOUCFELCFDL-XLQSONOGSA-N. The full InChI is InChI=1S/C32H50N2O6/c1-6-9-13-19-39-30(38)26-25-28(36)34(24(21-35)20-22(4)5)27(32(25)17-16-31(26,8-3)40-32)29(37)33(18-7-2)23-14-11-10-12-15-23/h6-7,22-27,35H,1-2,8-21H2,3-5H3/t24?,25-,26+,27?,31-,32?/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 558.76 g/mol, XLogP of 4.40, 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-[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 is sourced from PubChem (CID 23951031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).