but-3-enyl (5S,6R,7S)-3-(3-hydroxypropyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

About but-3-enyl (5S,6R,7S)-3-(3-hydroxypropyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

but-3-enyl (5S,6R,7S)-3-(3-hydroxypropyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23923507) has the molecular formula C27H34N2O6S and a molecular weight of 514.64 g/mol. Its IUPAC name is but-3-enyl (5S,6R,7S)-3-(3-hydroxypropyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Name	but-3-enyl (5S,6R,7S)-3-(3-hydroxypropyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	23923507
Molecular Formula	C27H34N2O6S
Molecular Weight	514.64 g/mol
Exact Mass	514.21
IUPAC Name	but-3-enyl (5S,6R,7S)-3-(3-hydroxypropyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILES	C=CCCOC(=O)[C@@H]1[C@@H]2CCC3(S2)C(C(=O)N(CC=C)c2ccc(OC)cc2)N(CCCO)C(=O)[C@H]13
InChI	InChI=1S/C27H34N2O6S/c1-4-6-17-35-26(33)21-20-12-13-27(36-20)22(21)24(31)29(15-7-16-30)23(27)25(32)28(14-5-2)18-8-10-19(34-3)11-9-18/h4-5,8-11,20-23,30H,1-2,6-7,12-17H2,3H3/t20-,21+,22-,23?,27?/m0/s1
InChIKey	PJXXIPITRQWZOQ-NJKQDDEASA-N
XLogP	2.81
TPSA	96.38 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	12
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.64
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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)-3-(3-hydroxypropyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of but-3-enyl (5S,6R,7S)-3-(3-hydroxypropyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23923507) is but-3-enyl (5S,6R,7S)-3-(3-hydroxypropyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-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)-3-(3-hydroxypropyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for but-3-enyl (5S,6R,7S)-3-(3-hydroxypropyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCOC(=O)[C@@H]1[C@@H]2CCC3(S2)C(C(=O)N(CC=C)c2ccc(OC)cc2)N(CCCO)C(=O)[C@H]13.

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

The InChIKey is PJXXIPITRQWZOQ-NJKQDDEASA-N. The full InChI is InChI=1S/C27H34N2O6S/c1-4-6-17-35-26(33)21-20-12-13-27(36-20)22(21)24(31)29(15-7-16-30)23(27)25(32)28(14-5-2)18-8-10-19(34-3)11-9-18/h4-5,8-11,20-23,30H,1-2,6-7,12-17H2,3H3/t20-,21+,22-,23?,27?/m0/s1.

What are the key properties of but-3-enyl (5S,6R,7S)-3-(3-hydroxypropyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

but-3-enyl (5S,6R,7S)-3-(3-hydroxypropyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 514.64 g/mol, XLogP of 2.81, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for but-3-enyl (5S,6R,7S)-3-(3-hydroxypropyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23923507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).