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

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

but-3-enyl (5S,6R,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 25080532) has the molecular formula C27H42N2O5S and a molecular weight of 506.71 g/mol. Its IUPAC name is but-3-enyl (5S,6R,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Name	but-3-enyl (5S,6R,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	25080532
Molecular Formula	C27H42N2O5S
Molecular Weight	506.71 g/mol
Exact Mass	506.28
IUPAC Name	but-3-enyl (5S,6R,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILES	C=CCCOC(=O)[C@@H]1[C@@H]2CC(C)C3(S2)C(C(=O)N(CC=C)CCCC)N(CCCCCO)C(=O)[C@H]13
InChI	InChI=1S/C27H42N2O5S/c1-5-8-14-28(13-7-3)25(32)23-27-19(4)18-20(35-27)21(26(33)34-17-9-6-2)22(27)24(31)29(23)15-11-10-12-16-30/h6-7,19-23,30H,2-3,5,8-18H2,1,4H3/t19?,20-,21+,22-,23?,27?/m0/s1
InChIKey	ACRHBJCDEWZNLX-AQIUYJSJSA-N
XLogP	3.42
TPSA	87.15 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	15
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 but-3-enyl (5S,6R,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of but-3-enyl (5S,6R,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 25080532) is but-3-enyl (5S,6R,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

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

The canonical SMILES for but-3-enyl (5S,6R,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCOC(=O)[C@@H]1[C@@H]2CC(C)C3(S2)C(C(=O)N(CC=C)CCCC)N(CCCCCO)C(=O)[C@H]13.

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

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

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

but-3-enyl (5S,6R,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-9-methyl-4-oxo-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, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for but-3-enyl (5S,6R,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 25080532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).