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

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

hex-5-enyl (5S,6S,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 25076795) has the molecular formula C31H48N2O5S and a molecular weight of 560.80 g/mol. Its IUPAC name is hex-5-enyl (5S,6S,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Name	hex-5-enyl (5S,6S,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	25076795
Molecular Formula	C31H48N2O5S
Molecular Weight	560.80 g/mol
Exact Mass	560.33
IUPAC Name	hex-5-enyl (5S,6S,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-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)[C@@H](C)CC)C(C(=O)N(CC=C)C3CCCCC3)C23CC[C@H]1S3
InChI	InChI=1S/C31H48N2O5S/c1-5-8-9-13-19-38-30(37)25-24-16-17-31(39-24)26(25)28(35)33(23(20-34)21(4)7-3)27(31)29(36)32(18-6-2)22-14-11-10-12-15-22/h5-6,21-27,34H,1-2,7-20H2,3-4H3/t21-,23-,24+,25-,26-,27?,31?/m0/s1
InChIKey	HXLPFKIGMROKFP-HTDWEQTFSA-N
XLogP	4.73
TPSA	87.15 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	14
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.80
LogP ≤ 5	4.73
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,6S,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of hex-5-enyl (5S,6S,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 25076795) is hex-5-enyl (5S,6S,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-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)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for hex-5-enyl (5S,6S,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-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)[C@@H](C)CC)C(C(=O)N(CC=C)C3CCCCC3)C23CC[C@H]1S3.

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

The InChIKey is HXLPFKIGMROKFP-HTDWEQTFSA-N. The full InChI is InChI=1S/C31H48N2O5S/c1-5-8-9-13-19-38-30(37)25-24-16-17-31(39-24)26(25)28(35)33(23(20-34)21(4)7-3)27(31)29(36)32(18-6-2)22-14-11-10-12-15-22/h5-6,21-27,34H,1-2,7-20H2,3-4H3/t21-,23-,24+,25-,26-,27?,31?/m0/s1.

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

hex-5-enyl (5S,6S,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 560.80 g/mol, XLogP of 4.73, 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)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 25076795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).