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

C35H44N2O5S — CID 23979399

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

hex-5-enyl (5S,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23979399) has the molecular formula C35H44N2O5S and a molecular weight of 604.81 g/mol. Its IUPAC name is hex-5-enyl (5S,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: hex-5-enyl (5S,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23979399
• Molecular Formula: C35H44N2O5S
• Molecular Weight: 604.81 g/mol
• Exact Mass: 604.30
• IUPAC Name: hex-5-enyl (5S,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCCCCOC(=O)[C@@H]1[C@H]2C(=O)N([C@@H](CO)CC(C)C)C(C(=O)N(CC=C)c3ccc4ccccc4c3)C23CC[C@H]1S3
• InChI: InChI=1S/C35H44N2O5S/c1-5-7-8-11-19-42-34(41)29-28-16-17-35(43-28)30(29)32(39)37(27(22-38)20-23(3)4)31(35)33(40)36(18-6-2)26-15-14-24-12-9-10-13-25(24)21-26/h5-6,9-10,12-15,21,23,27-31,38H,1-2,7-8,11,16-20,22H2,3-4H3/t27-,28-,29+,30+,31?,35?/m1/s1
• InChIKey: VQCNFGMNDHDRPN-OPBNUUFLSA-N
• XLogP: 5.76
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.81
LogP ≤ 5	5.76
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'}

Frequently Asked Questions

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

The IUPAC name of hex-5-enyl (5S,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23979399) is hex-5-enyl (5S,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

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

The canonical SMILES for hex-5-enyl (5S,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCCCOC(=O)[C@@H]1[C@H]2C(=O)N([C@@H](CO)CC(C)C)C(C(=O)N(CC=C)c3ccc4ccccc4c3)C23CC[C@H]1S3.

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

The InChIKey is VQCNFGMNDHDRPN-OPBNUUFLSA-N. The full InChI is InChI=1S/C35H44N2O5S/c1-5-7-8-11-19-42-34(41)29-28-16-17-35(43-28)30(29)32(39)37(27(22-38)20-23(3)4)31(35)33(40)36(18-6-2)26-15-14-24-12-9-10-13-25(24)21-26/h5-6,9-10,12-15,21,23,27-31,38H,1-2,7-8,11,16-20,22H2,3-4H3/t27-,28-,29+,30+,31?,35?/m1/s1.

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

hex-5-enyl (5S,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 604.81 g/mol, XLogP of 5.76, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for hex-5-enyl (5S,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23979399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).