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

About hex-5-enyl (5S,6R,7S)-3-(2-hydroxyethyl)-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,6R,7S)-3-(2-hydroxyethyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23979232) has the molecular formula C31H36N2O5S and a molecular weight of 548.71 g/mol. Its IUPAC name is hex-5-enyl (5S,6R,7S)-3-(2-hydroxyethyl)-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,6R,7S)-3-(2-hydroxyethyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	23979232
Molecular Formula	C31H36N2O5S
Molecular Weight	548.71 g/mol
Exact Mass	548.23
IUPAC Name	hex-5-enyl (5S,6R,7S)-3-(2-hydroxyethyl)-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]2CCC3(S2)C(C(=O)N(CC=C)c2ccc4ccccc4c2)N(CCO)C(=O)[C@H]13
InChI	InChI=1S/C31H36N2O5S/c1-3-5-6-9-19-38-30(37)25-24-14-15-31(39-24)26(25)28(35)33(17-18-34)27(31)29(36)32(16-4-2)23-13-12-21-10-7-8-11-22(21)20-23/h3-4,7-8,10-13,20,24-27,34H,1-2,5-6,9,14-19H2/t24-,25+,26-,27?,31?/m0/s1
InChIKey	NIVNMTCETVPLJU-GPLSKNBYSA-N
XLogP	4.34
TPSA	87.15 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	12
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.71
LogP ≤ 5	4.34
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-(2-hydroxyethyl)-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,6R,7S)-3-(2-hydroxyethyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23979232) is hex-5-enyl (5S,6R,7S)-3-(2-hydroxyethyl)-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,6R,7S)-3-(2-hydroxyethyl)-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,6R,7S)-3-(2-hydroxyethyl)-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]2CCC3(S2)C(C(=O)N(CC=C)c2ccc4ccccc4c2)N(CCO)C(=O)[C@H]13.

What is the InChIKey of hex-5-enyl (5S,6R,7S)-3-(2-hydroxyethyl)-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 NIVNMTCETVPLJU-GPLSKNBYSA-N. The full InChI is InChI=1S/C31H36N2O5S/c1-3-5-6-9-19-38-30(37)25-24-14-15-31(39-24)26(25)28(35)33(17-18-34)27(31)29(36)32(16-4-2)23-13-12-21-10-7-8-11-22(21)20-23/h3-4,7-8,10-13,20,24-27,34H,1-2,5-6,9,14-19H2/t24-,25+,26-,27?,31?/m0/s1.

What are the key properties of hex-5-enyl (5S,6R,7S)-3-(2-hydroxyethyl)-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,6R,7S)-3-(2-hydroxyethyl)-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 548.71 g/mol, XLogP of 4.34, 12 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-(2-hydroxyethyl)-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 23979232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).