pent-4-enyl (5R,6S,7S)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-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-3-phenylpropan-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-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23752260) has the molecular formula C35H48N2O6 and a molecular weight of 592.78 g/mol. Its IUPAC name is pent-4-enyl (5R,6S,7S)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-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-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	23752260
Molecular Formula	C35H48N2O6
Molecular Weight	592.78 g/mol
Exact Mass	592.35
IUPAC Name	pent-4-enyl (5R,6S,7S)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-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@@H](CO)Cc3ccccc3)C(C(=O)N(CC=C)C3CCCCC3)C23CC[C@]1(CC)O3
InChI	InChI=1S/C35H48N2O6/c1-4-7-14-22-42-33(41)29-28-31(39)37(27(24-38)23-25-15-10-8-11-16-25)30(35(28)20-19-34(29,6-3)43-35)32(40)36(21-5-2)26-17-12-9-13-18-26/h4-5,8,10-11,15-16,26-30,38H,1-2,6-7,9,12-14,17-24H2,3H3/t27-,28+,29-,30?,34+,35?/m1/s1
InChIKey	YTNVCHTZVJTVNR-SZOLPBHWSA-N
XLogP	4.60
TPSA	96.38 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	14
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.78
LogP ≤ 5	4.60
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-3-phenylpropan-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-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23752260) is pent-4-enyl (5R,6S,7S)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-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-3-phenylpropan-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-3-phenylpropan-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)Cc3ccccc3)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-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is YTNVCHTZVJTVNR-SZOLPBHWSA-N. The full InChI is InChI=1S/C35H48N2O6/c1-4-7-14-22-42-33(41)29-28-31(39)37(27(24-38)23-25-15-10-8-11-16-25)30(35(28)20-19-34(29,6-3)43-35)32(40)36(21-5-2)26-17-12-9-13-18-26/h4-5,8,10-11,15-16,26-30,38H,1-2,6-7,9,12-14,17-24H2,3H3/t27-,28+,29-,30?,34+,35?/m1/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-3-phenylpropan-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-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 592.78 g/mol, XLogP of 4.60, 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-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23752260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).