but-3-enyl (5S,6R,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-(3-hydroxypropyl)-7-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-(3-hydroxypropyl)-7-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-(3-hydroxypropyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23810617) has the molecular formula C25H38N2O5S and a molecular weight of 478.66 g/mol. Its IUPAC name is but-3-enyl (5S,6R,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-(3-hydroxypropyl)-7-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-(3-hydroxypropyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	23810617
Molecular Formula	C25H38N2O5S
Molecular Weight	478.66 g/mol
Exact Mass	478.25
IUPAC Name	but-3-enyl (5S,6R,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILES	C=CCCOC(=O)[C@H]1[C@H]2C(=O)N(CCCO)C(C(=O)N(CC=C)CCCC)C23CC[C@]1(C)S3
InChI	InChI=1S/C25H38N2O5S/c1-5-8-14-26(13-7-3)22(30)20-25-12-11-24(4,33-25)19(23(31)32-17-9-6-2)18(25)21(29)27(20)15-10-16-28/h6-7,18-20,28H,2-3,5,8-17H2,1,4H3/t18-,19+,20?,24-,25?/m0/s1
InChIKey	HLJRTPVMHPSJKQ-PVPYTQRPSA-N
XLogP	2.78
TPSA	87.15 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	13
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.66
LogP ≤ 5	2.78
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-(3-hydroxypropyl)-7-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-(3-hydroxypropyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23810617) is but-3-enyl (5S,6R,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-(3-hydroxypropyl)-7-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-(3-hydroxypropyl)-7-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-(3-hydroxypropyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCOC(=O)[C@H]1[C@H]2C(=O)N(CCCO)C(C(=O)N(CC=C)CCCC)C23CC[C@]1(C)S3.

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

The InChIKey is HLJRTPVMHPSJKQ-PVPYTQRPSA-N. The full InChI is InChI=1S/C25H38N2O5S/c1-5-8-14-26(13-7-3)22(30)20-25-12-11-24(4,33-25)19(23(31)32-17-9-6-2)18(25)21(29)27(20)15-10-16-28/h6-7,18-20,28H,2-3,5,8-17H2,1,4H3/t18-,19+,20?,24-,25?/m0/s1.

What are the key properties of but-3-enyl (5S,6R,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-(3-hydroxypropyl)-7-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-(3-hydroxypropyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 478.66 g/mol, XLogP of 2.78, 13 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-(3-hydroxypropyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23810617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).