hex-5-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 hex-5-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

hex-5-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 23979323) has the molecular formula C27H42N2O5S and a molecular weight of 506.71 g/mol. Its IUPAC name is hex-5-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	hex-5-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	23979323
Molecular Formula	C27H42N2O5S
Molecular Weight	506.71 g/mol
Exact Mass	506.28
IUPAC Name	hex-5-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=CCCCCOC(=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/C27H42N2O5S/c1-5-8-10-11-19-34-25(33)21-20-23(31)29(17-12-18-30)22(27(20)14-13-26(21,4)35-27)24(32)28(15-7-3)16-9-6-2/h5,7,20-22,30H,1,3,6,8-19H2,2,4H3/t20-,21+,22?,26-,27?/m0/s1
InChIKey	KKJPDICWFLYUFZ-CSDGLCGGSA-N
XLogP	3.56
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	3.56
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,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 hex-5-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 23979323) is hex-5-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 hex-5-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 hex-5-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=CCCCCOC(=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 hex-5-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 KKJPDICWFLYUFZ-CSDGLCGGSA-N. The full InChI is InChI=1S/C27H42N2O5S/c1-5-8-10-11-19-34-25(33)21-20-23(31)29(17-12-18-30)22(27(20)14-13-26(21,4)35-27)24(32)28(15-7-3)16-9-6-2/h5,7,20-22,30H,1,3,6,8-19H2,2,4H3/t20-,21+,22?,26-,27?/m0/s1.

What are the key properties of hex-5-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?

hex-5-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 506.71 g/mol, XLogP of 3.56, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for hex-5-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 23979323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).