pent-4-enyl (5S,6R,7S)-3-(5-hydroxypentyl)-9-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

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

pent-4-enyl (5S,6R,7S)-3-(5-hydroxypentyl)-9-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 25081606) has the molecular formula C27H42N2O5S and a molecular weight of 506.71 g/mol. Its IUPAC name is pent-4-enyl (5S,6R,7S)-3-(5-hydroxypentyl)-9-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Name	pent-4-enyl (5S,6R,7S)-3-(5-hydroxypentyl)-9-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	25081606
Molecular Formula	C27H42N2O5S
Molecular Weight	506.71 g/mol
Exact Mass	506.28
IUPAC Name	pent-4-enyl (5S,6R,7S)-3-(5-hydroxypentyl)-9-methyl-4-oxo-2-[propan-2-yl(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]2CC(C)C3(S2)C(C(=O)N(CC=C)C(C)C)N(CCCCCO)C(=O)[C@H]13
InChI	InChI=1S/C27H42N2O5S/c1-6-8-12-16-34-26(33)21-20-17-19(5)27(35-20)22(21)24(31)29(14-10-9-11-15-30)23(27)25(32)28(13-7-2)18(3)4/h6-7,18-23,30H,1-2,8-17H2,3-5H3/t19?,20-,21+,22-,23?,27?/m0/s1
InChIKey	ZMUHPSCYPQOUSM-AQIUYJSJSA-N
XLogP	3.42
TPSA	87.15 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	14
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.71
LogP ≤ 5	3.42
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,6R,7S)-3-(5-hydroxypentyl)-9-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of pent-4-enyl (5S,6R,7S)-3-(5-hydroxypentyl)-9-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 25081606) is pent-4-enyl (5S,6R,7S)-3-(5-hydroxypentyl)-9-methyl-4-oxo-2-[propan-2-yl(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,6R,7S)-3-(5-hydroxypentyl)-9-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for pent-4-enyl (5S,6R,7S)-3-(5-hydroxypentyl)-9-methyl-4-oxo-2-[propan-2-yl(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]2CC(C)C3(S2)C(C(=O)N(CC=C)C(C)C)N(CCCCCO)C(=O)[C@H]13.

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

The InChIKey is ZMUHPSCYPQOUSM-AQIUYJSJSA-N. The full InChI is InChI=1S/C27H42N2O5S/c1-6-8-12-16-34-26(33)21-20-17-19(5)27(35-20)22(21)24(31)29(14-10-9-11-15-30)23(27)25(32)28(13-7-2)18(3)4/h6-7,18-23,30H,1-2,8-17H2,3-5H3/t19?,20-,21+,22-,23?,27?/m0/s1.

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

pent-4-enyl (5S,6R,7S)-3-(5-hydroxypentyl)-9-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 506.71 g/mol, XLogP of 3.42, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for pent-4-enyl (5S,6R,7S)-3-(5-hydroxypentyl)-9-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 25081606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).