ethyl (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 ethyl (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

ethyl (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 23978397) has the molecular formula C29H46N2O6 and a molecular weight of 518.70 g/mol. Its IUPAC name is ethyl (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	ethyl (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	23978397
Molecular Formula	C29H46N2O6
Molecular Weight	518.70 g/mol
Exact Mass	518.34
IUPAC Name	ethyl (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=CCN(C(=O)C1N([C@@H](CO)CC(C)C)C(=O)[C@@H]2[C@H](C(=O)OCC)[C@]3(CC)CCC12O3)C1CCCCC1
InChI	InChI=1S/C29H46N2O6/c1-6-16-30(20-12-10-9-11-13-20)26(34)24-29-15-14-28(7-2,37-29)23(27(35)36-8-3)22(29)25(33)31(24)21(18-32)17-19(4)5/h6,19-24,32H,1,7-18H2,2-5H3/t21-,22+,23-,24?,28+,29?/m1/s1
InChIKey	OJXAZHOPUWALAW-DFPORCNJSA-N
XLogP	3.46
TPSA	96.38 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	11
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.70
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl (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 ethyl (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 23978397) is ethyl (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 ethyl (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 ethyl (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=CCN(C(=O)C1N([C@@H](CO)CC(C)C)C(=O)[C@@H]2[C@H](C(=O)OCC)[C@]3(CC)CCC12O3)C1CCCCC1.

What is the InChIKey of ethyl (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 OJXAZHOPUWALAW-DFPORCNJSA-N. The full InChI is InChI=1S/C29H46N2O6/c1-6-16-30(20-12-10-9-11-13-20)26(34)24-29-15-14-28(7-2,37-29)23(27(35)36-8-3)22(29)25(33)31(24)21(18-32)17-19(4)5/h6,19-24,32H,1,7-18H2,2-5H3/t21-,22+,23-,24?,28+,29?/m1/s1.

What are the key properties of ethyl (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?

ethyl (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 518.70 g/mol, XLogP of 3.46, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (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 23978397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).