hex-5-enyl (5S,6R,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

About hex-5-enyl (5S,6R,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

hex-5-enyl (5S,6R,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 25089790) has the molecular formula C30H48N2O5S and a molecular weight of 548.79 g/mol. Its IUPAC name is hex-5-enyl (5S,6R,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Name	hex-5-enyl (5S,6R,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	25089790
Molecular Formula	C30H48N2O5S
Molecular Weight	548.79 g/mol
Exact Mass	548.33
IUPAC Name	hex-5-enyl (5S,6R,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILES	C=CCCCCOC(=O)[C@@H]1[C@@H]2CCC3(S2)C(C(=O)N(CC=C)C(C)CCC)N(C(CO)CC(C)C)C(=O)[C@H]13
InChI	InChI=1S/C30H48N2O5S/c1-7-10-11-12-17-37-29(36)24-23-14-15-30(38-23)25(24)27(34)32(22(19-33)18-20(4)5)26(30)28(35)31(16-9-3)21(6)13-8-2/h7,9,20-26,33H,1,3,8,10-19H2,2,4-6H3/t21?,22?,23-,24+,25-,26?,30?/m0/s1
InChIKey	DRWALEHESQTDIG-JWSSOCJZSA-N
XLogP	4.59
TPSA	87.15 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	16
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.79
LogP ≤ 5	4.59
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 hex-5-enyl (5S,6R,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of hex-5-enyl (5S,6R,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 25089790) is hex-5-enyl (5S,6R,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for hex-5-enyl (5S,6R,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for hex-5-enyl (5S,6R,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCCCOC(=O)[C@@H]1[C@@H]2CCC3(S2)C(C(=O)N(CC=C)C(C)CCC)N(C(CO)CC(C)C)C(=O)[C@H]13.

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

The InChIKey is DRWALEHESQTDIG-JWSSOCJZSA-N. The full InChI is InChI=1S/C30H48N2O5S/c1-7-10-11-12-17-37-29(36)24-23-14-15-30(38-23)25(24)27(34)32(22(19-33)18-20(4)5)26(30)28(35)31(16-9-3)21(6)13-8-2/h7,9,20-26,33H,1,3,8,10-19H2,2,4-6H3/t21?,22?,23-,24+,25-,26?,30?/m0/s1.

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

hex-5-enyl (5S,6R,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 548.79 g/mol, XLogP of 4.59, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for hex-5-enyl (5S,6R,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 25089790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).