pent-4-enyl (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

About pent-4-enyl (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

pent-4-enyl (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23782013) has the molecular formula C32H44N2O5S and a molecular weight of 568.78 g/mol. Its IUPAC name is pent-4-enyl (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Name	pent-4-enyl (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	23782013
Molecular Formula	C32H44N2O5S
Molecular Weight	568.78 g/mol
Exact Mass	568.30
IUPAC Name	pent-4-enyl (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-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)c3ccccc3)C(C(=O)N(CC=C)CCCCC)C23S[C@@H]1CC3C
InChI	InChI=1S/C32H44N2O5S/c1-5-8-13-18-33(17-7-3)30(37)28-32-22(4)20-25(40-32)26(31(38)39-19-14-9-6-2)27(32)29(36)34(28)24(21-35)23-15-11-10-12-16-23/h6-7,10-12,15-16,22,24-28,35H,2-3,5,8-9,13-14,17-21H2,1,4H3/t22?,24-,25-,26+,27+,28?,32?/m1/s1
InChIKey	WGBLVOIGZHGJSN-KLTVOKQTSA-N
XLogP	4.77
TPSA	87.15 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	15
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.78
LogP ≤ 5	4.77
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 (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of pent-4-enyl (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23782013) is pent-4-enyl (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for pent-4-enyl (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for pent-4-enyl (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-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)c3ccccc3)C(C(=O)N(CC=C)CCCCC)C23S[C@@H]1CC3C.

What is the InChIKey of pent-4-enyl (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is WGBLVOIGZHGJSN-KLTVOKQTSA-N. The full InChI is InChI=1S/C32H44N2O5S/c1-5-8-13-18-33(17-7-3)30(37)28-32-22(4)20-25(40-32)26(31(38)39-19-14-9-6-2)27(32)29(36)34(28)24(21-35)23-15-11-10-12-16-23/h6-7,10-12,15-16,22,24-28,35H,2-3,5,8-9,13-14,17-21H2,1,4H3/t22?,24-,25-,26+,27+,28?,32?/m1/s1.

What are the key properties of pent-4-enyl (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

pent-4-enyl (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 568.78 g/mol, XLogP of 4.77, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for pent-4-enyl (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23782013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).