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

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

but-3-enyl (5R,6R,7R)-7-ethyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23894922) has the molecular formula C31H49N3O7 and a molecular weight of 575.75 g/mol. Its IUPAC name is but-3-enyl (5R,6R,7R)-7-ethyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Name	but-3-enyl (5R,6R,7R)-7-ethyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	23894922
Molecular Formula	C31H49N3O7
Molecular Weight	575.75 g/mol
Exact Mass	575.36
IUPAC Name	but-3-enyl (5R,6R,7R)-7-ethyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-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)[C@@H](C)CC)C(C(=O)N(CC=C)CCN3CCOCC3)C23CC[C@@]1(CC)O3
InChI	InChI=1S/C31H49N3O7/c1-6-10-18-40-29(38)25-24-27(36)34(23(21-35)22(5)8-3)26(31(24)12-11-30(25,9-4)41-31)28(37)33(13-7-2)15-14-32-16-19-39-20-17-32/h6-7,22-26,35H,1-2,8-21H2,3-5H3/t22-,23-,24-,25-,26?,30+,31?/m0/s1
InChIKey	VJNCXTWVJRENTB-BOPPXWTPSA-N
XLogP	2.01
TPSA	108.85 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	15
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.75
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of but-3-enyl (5R,6R,7R)-7-ethyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23894922) is but-3-enyl (5R,6R,7R)-7-ethyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-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)-7-ethyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for but-3-enyl (5R,6R,7R)-7-ethyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-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)[C@@H](C)CC)C(C(=O)N(CC=C)CCN3CCOCC3)C23CC[C@@]1(CC)O3.

What is the InChIKey of but-3-enyl (5R,6R,7R)-7-ethyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is VJNCXTWVJRENTB-BOPPXWTPSA-N. The full InChI is InChI=1S/C31H49N3O7/c1-6-10-18-40-29(38)25-24-27(36)34(23(21-35)22(5)8-3)26(31(24)12-11-30(25,9-4)41-31)28(37)33(13-7-2)15-14-32-16-19-39-20-17-32/h6-7,22-26,35H,1-2,8-21H2,3-5H3/t22-,23-,24-,25-,26?,30+,31?/m0/s1.

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

but-3-enyl (5R,6R,7R)-7-ethyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 575.75 g/mol, XLogP of 2.01, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for but-3-enyl (5R,6R,7R)-7-ethyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23894922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).