prop-2-enyl (5S,6R,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

About prop-2-enyl (5S,6R,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

prop-2-enyl (5S,6R,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23752412) has the molecular formula C26H31N5O5S and a molecular weight of 525.63 g/mol. Its IUPAC name is prop-2-enyl (5S,6R,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Name	prop-2-enyl (5S,6R,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	23752412
Molecular Formula	C26H31N5O5S
Molecular Weight	525.63 g/mol
Exact Mass	525.20
IUPAC Name	prop-2-enyl (5S,6R,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILES	C=CCOC(=O)[C@H]1[C@H]2C(=O)N(CCO)C(C(=O)N(CC=C)Cn3nnc4ccccc43)C23CC[C@]1(C)S3
InChI	InChI=1S/C26H31N5O5S/c1-4-12-29(16-31-18-9-7-6-8-17(18)27-28-31)23(34)21-26-11-10-25(3,37-26)20(24(35)36-15-5-2)19(26)22(33)30(21)13-14-32/h4-9,19-21,32H,1-2,10-16H2,3H3/t19-,20+,21?,25-,26?/m0/s1
InChIKey	GZKVTYJZEIYEMK-VVQKTOLMSA-N
XLogP	1.61
TPSA	117.86 Å²
H-Bond Donors	1
H-Bond Acceptors	9
Rotatable Bonds	10
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.63
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (5S,6R,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of prop-2-enyl (5S,6R,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23752412) is prop-2-enyl (5S,6R,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-7-methyl-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)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for prop-2-enyl (5S,6R,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCOC(=O)[C@H]1[C@H]2C(=O)N(CCO)C(C(=O)N(CC=C)Cn3nnc4ccccc43)C23CC[C@]1(C)S3.

What is the InChIKey of prop-2-enyl (5S,6R,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is GZKVTYJZEIYEMK-VVQKTOLMSA-N. The full InChI is InChI=1S/C26H31N5O5S/c1-4-12-29(16-31-18-9-7-6-8-17(18)27-28-31)23(34)21-26-11-10-25(3,37-26)20(24(35)36-15-5-2)19(26)22(33)30(21)13-14-32/h4-9,19-21,32H,1-2,10-16H2,3H3/t19-,20+,21?,25-,26?/m0/s1.

What are the key properties of prop-2-enyl (5S,6R,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

prop-2-enyl (5S,6R,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 525.63 g/mol, XLogP of 1.61, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (5S,6R,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23752412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).