but-3-enyl (5R,6R,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

About but-3-enyl (5R,6R,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

but-3-enyl (5R,6R,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 25078618) has the molecular formula C29H44N2O6 and a molecular weight of 516.68 g/mol. Its IUPAC name is but-3-enyl (5R,6R,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-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	but-3-enyl (5R,6R,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	25078618
Molecular Formula	C29H44N2O6
Molecular Weight	516.68 g/mol
Exact Mass	516.32
IUPAC Name	but-3-enyl (5R,6R,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILES	C=CCCOC(=O)[C@@H]1[C@H]2C(=O)N([C@@H](CO)CC(C)C)C(C(=O)N(CC=C)C3CCCCC3)C23CC[C@H]1O3
InChI	InChI=1S/C29H44N2O6/c1-5-7-16-36-28(35)23-22-13-14-29(37-22)24(23)26(33)31(21(18-32)17-19(3)4)25(29)27(34)30(15-6-2)20-11-9-8-10-12-20/h5-6,19-25,32H,1-2,7-18H2,3-4H3/t21-,22-,23+,24+,25?,29?/m1/s1
InChIKey	YULRKXGDMNXJQF-BPLATVECSA-N
XLogP	3.23
TPSA	96.38 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	12
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.68
LogP ≤ 5	3.23
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 but-3-enyl (5R,6R,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-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 but-3-enyl (5R,6R,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 25078618) is but-3-enyl (5R,6R,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-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 but-3-enyl (5R,6R,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-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 but-3-enyl (5R,6R,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCOC(=O)[C@@H]1[C@H]2C(=O)N([C@@H](CO)CC(C)C)C(C(=O)N(CC=C)C3CCCCC3)C23CC[C@H]1O3.

What is the InChIKey of but-3-enyl (5R,6R,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-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 YULRKXGDMNXJQF-BPLATVECSA-N. The full InChI is InChI=1S/C29H44N2O6/c1-5-7-16-36-28(35)23-22-13-14-29(37-22)24(23)26(33)31(21(18-32)17-19(3)4)25(29)27(34)30(15-6-2)20-11-9-8-10-12-20/h5-6,19-25,32H,1-2,7-18H2,3-4H3/t21-,22-,23+,24+,25?,29?/m1/s1.

What are the key properties of but-3-enyl (5R,6R,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

but-3-enyl (5R,6R,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-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 516.68 g/mol, XLogP of 3.23, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for but-3-enyl (5R,6R,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-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 25078618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).