prop-2-enyl (5S,6S,7R)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-methyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

About prop-2-enyl (5S,6S,7R)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-methyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

prop-2-enyl (5S,6S,7R)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-methyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23781989) has the molecular formula C36H38N2O5S and a molecular weight of 610.78 g/mol. Its IUPAC name is prop-2-enyl (5S,6S,7R)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-methyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Name	prop-2-enyl (5S,6S,7R)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-methyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	23781989
Molecular Formula	C36H38N2O5S
Molecular Weight	610.78 g/mol
Exact Mass	610.25
IUPAC Name	prop-2-enyl (5S,6S,7R)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-methyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-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([C@@H](CO)Cc3ccccc3)C(C(=O)N(CC=C)c3ccc4ccccc4c3)C23S[C@@H]1CC3C
InChI	InChI=1S/C36H38N2O5S/c1-4-17-37(27-16-15-25-13-9-10-14-26(25)21-27)34(41)32-36-23(3)19-29(44-36)30(35(42)43-18-5-2)31(36)33(40)38(32)28(22-39)20-24-11-7-6-8-12-24/h4-16,21,23,28-32,39H,1-2,17-20,22H2,3H3/t23?,28-,29-,30+,31+,32?,36?/m1/s1
InChIKey	MQNWPLAHXGSBLY-NXFRXERKSA-N
XLogP	5.03
TPSA	87.15 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	11
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.78
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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,6S,7R)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-methyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of prop-2-enyl (5S,6S,7R)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-methyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23781989) is prop-2-enyl (5S,6S,7R)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-methyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for prop-2-enyl (5S,6S,7R)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-methyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for prop-2-enyl (5S,6S,7R)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-methyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-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([C@@H](CO)Cc3ccccc3)C(C(=O)N(CC=C)c3ccc4ccccc4c3)C23S[C@@H]1CC3C.

What is the InChIKey of prop-2-enyl (5S,6S,7R)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-methyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is MQNWPLAHXGSBLY-NXFRXERKSA-N. The full InChI is InChI=1S/C36H38N2O5S/c1-4-17-37(27-16-15-25-13-9-10-14-26(25)21-27)34(41)32-36-23(3)19-29(44-36)30(35(42)43-18-5-2)31(36)33(40)38(32)28(22-39)20-24-11-7-6-8-12-24/h4-16,21,23,28-32,39H,1-2,17-20,22H2,3H3/t23?,28-,29-,30+,31+,32?,36?/m1/s1.

What are the key properties of prop-2-enyl (5S,6S,7R)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-methyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

prop-2-enyl (5S,6S,7R)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-methyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 610.78 g/mol, XLogP of 5.03, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (5S,6S,7R)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-methyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23781989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).