pent-4-enyl (5R,6S,7S)-7-ethyl-3-[(2R)-1-hydroxy-3-methylbutan-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 pent-4-enyl (5R,6S,7S)-7-ethyl-3-[(2R)-1-hydroxy-3-methylbutan-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

pent-4-enyl (5R,6S,7S)-7-ethyl-3-[(2R)-1-hydroxy-3-methylbutan-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 23923286) has the molecular formula C31H49N3O7 and a molecular weight of 575.75 g/mol. Its IUPAC name is pent-4-enyl (5R,6S,7S)-7-ethyl-3-[(2R)-1-hydroxy-3-methylbutan-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	pent-4-enyl (5R,6S,7S)-7-ethyl-3-[(2R)-1-hydroxy-3-methylbutan-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	23923286
Molecular Formula	C31H49N3O7
Molecular Weight	575.75 g/mol
Exact Mass	575.36
IUPAC Name	pent-4-enyl (5R,6S,7S)-7-ethyl-3-[(2R)-1-hydroxy-3-methylbutan-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=CCCCOC(=O)[C@H]1[C@H]2C(=O)N([C@@H](CO)C(C)C)C(C(=O)N(CC=C)CCN3CCOCC3)C23CC[C@]1(CC)O3
InChI	InChI=1S/C31H49N3O7/c1-6-9-10-18-40-29(38)25-24-27(36)34(23(21-35)22(4)5)26(31(24)12-11-30(25,8-3)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/t23-,24-,25+,26?,30-,31?/m0/s1
InChIKey	BMVAPTVHOOHLCN-HMSZNHILSA-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 pent-4-enyl (5R,6S,7S)-7-ethyl-3-[(2R)-1-hydroxy-3-methylbutan-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 pent-4-enyl (5R,6S,7S)-7-ethyl-3-[(2R)-1-hydroxy-3-methylbutan-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 23923286) is pent-4-enyl (5R,6S,7S)-7-ethyl-3-[(2R)-1-hydroxy-3-methylbutan-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 pent-4-enyl (5R,6S,7S)-7-ethyl-3-[(2R)-1-hydroxy-3-methylbutan-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 pent-4-enyl (5R,6S,7S)-7-ethyl-3-[(2R)-1-hydroxy-3-methylbutan-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=CCCCOC(=O)[C@H]1[C@H]2C(=O)N([C@@H](CO)C(C)C)C(C(=O)N(CC=C)CCN3CCOCC3)C23CC[C@]1(CC)O3.

What is the InChIKey of pent-4-enyl (5R,6S,7S)-7-ethyl-3-[(2R)-1-hydroxy-3-methylbutan-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 BMVAPTVHOOHLCN-HMSZNHILSA-N. The full InChI is InChI=1S/C31H49N3O7/c1-6-9-10-18-40-29(38)25-24-27(36)34(23(21-35)22(4)5)26(31(24)12-11-30(25,8-3)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/t23-,24-,25+,26?,30-,31?/m0/s1.

What are the key properties of pent-4-enyl (5R,6S,7S)-7-ethyl-3-[(2R)-1-hydroxy-3-methylbutan-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?

pent-4-enyl (5R,6S,7S)-7-ethyl-3-[(2R)-1-hydroxy-3-methylbutan-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 pent-4-enyl (5R,6S,7S)-7-ethyl-3-[(2R)-1-hydroxy-3-methylbutan-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 23923286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).