prop-2-enyl (5S,6R,7S)-3-(4-hydroxybutyl)-9-methyl-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

About prop-2-enyl (5S,6R,7S)-3-(4-hydroxybutyl)-9-methyl-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

prop-2-enyl (5S,6R,7S)-3-(4-hydroxybutyl)-9-methyl-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 25087392) has the molecular formula C27H41N3O6S and a molecular weight of 535.71 g/mol. Its IUPAC name is prop-2-enyl (5S,6R,7S)-3-(4-hydroxybutyl)-9-methyl-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Name	prop-2-enyl (5S,6R,7S)-3-(4-hydroxybutyl)-9-methyl-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	25087392
Molecular Formula	C27H41N3O6S
Molecular Weight	535.71 g/mol
Exact Mass	535.27
IUPAC Name	prop-2-enyl (5S,6R,7S)-3-(4-hydroxybutyl)-9-methyl-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILES	C=CCOC(=O)[C@@H]1[C@@H]2CC(C)C3(S2)C(C(=O)N(CC=C)CCN2CCOCC2)N(CCCCO)C(=O)[C@H]13
InChI	InChI=1S/C27H41N3O6S/c1-4-8-29(11-10-28-12-16-35-17-13-28)25(33)23-27-19(3)18-20(37-27)21(26(34)36-15-5-2)22(27)24(32)30(23)9-6-7-14-31/h4-5,19-23,31H,1-2,6-18H2,3H3/t19?,20-,21+,22-,23?,27?/m0/s1
InChIKey	KPRQFRSPMAEKCE-AQIUYJSJSA-N
XLogP	1.17
TPSA	99.62 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	13
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.71
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 prop-2-enyl (5S,6R,7S)-3-(4-hydroxybutyl)-9-methyl-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of prop-2-enyl (5S,6R,7S)-3-(4-hydroxybutyl)-9-methyl-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 25087392) is prop-2-enyl (5S,6R,7S)-3-(4-hydroxybutyl)-9-methyl-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for prop-2-enyl (5S,6R,7S)-3-(4-hydroxybutyl)-9-methyl-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for prop-2-enyl (5S,6R,7S)-3-(4-hydroxybutyl)-9-methyl-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCOC(=O)[C@@H]1[C@@H]2CC(C)C3(S2)C(C(=O)N(CC=C)CCN2CCOCC2)N(CCCCO)C(=O)[C@H]13.

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

The InChIKey is KPRQFRSPMAEKCE-AQIUYJSJSA-N. The full InChI is InChI=1S/C27H41N3O6S/c1-4-8-29(11-10-28-12-16-35-17-13-28)25(33)23-27-19(3)18-20(37-27)21(26(34)36-15-5-2)22(27)24(32)30(23)9-6-7-14-31/h4-5,19-23,31H,1-2,6-18H2,3H3/t19?,20-,21+,22-,23?,27?/m0/s1.

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

prop-2-enyl (5S,6R,7S)-3-(4-hydroxybutyl)-9-methyl-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 535.71 g/mol, XLogP of 1.17, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (5S,6R,7S)-3-(4-hydroxybutyl)-9-methyl-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 25087392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).