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

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

but-3-enyl (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23752953) has the molecular formula C29H38N2O5S and a molecular weight of 526.70 g/mol. Its IUPAC name is but-3-enyl (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Name	but-3-enyl (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	23752953
Molecular Formula	C29H38N2O5S
Molecular Weight	526.70 g/mol
Exact Mass	526.25
IUPAC Name	but-3-enyl (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILES	C=CCCOC(=O)[C@@H]1[C@H]2C(=O)N([C@H](CO)c3ccccc3)C(C(=O)N(CC=C)C(C)C)C23S[C@@H]1CC3C
InChI	InChI=1S/C29H38N2O5S/c1-6-8-15-36-28(35)23-22-16-19(5)29(37-22)24(23)26(33)31(21(17-32)20-12-10-9-11-13-20)25(29)27(34)30(14-7-2)18(3)4/h6-7,9-13,18-19,21-25,32H,1-2,8,14-17H2,3-5H3/t19?,21-,22-,23+,24+,25?,29?/m1/s1
InChIKey	UIRCZBLWHJBTOF-SRJZVTMJSA-N
XLogP	3.60
TPSA	87.15 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	11
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.70
LogP ≤ 5	3.60
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,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of but-3-enyl (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23752953) is but-3-enyl (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

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

The canonical SMILES for but-3-enyl (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCOC(=O)[C@@H]1[C@H]2C(=O)N([C@H](CO)c3ccccc3)C(C(=O)N(CC=C)C(C)C)C23S[C@@H]1CC3C.

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

The InChIKey is UIRCZBLWHJBTOF-SRJZVTMJSA-N. The full InChI is InChI=1S/C29H38N2O5S/c1-6-8-15-36-28(35)23-22-16-19(5)29(37-22)24(23)26(33)31(21(17-32)20-12-10-9-11-13-20)25(29)27(34)30(14-7-2)18(3)4/h6-7,9-13,18-19,21-25,32H,1-2,8,14-17H2,3-5H3/t19?,21-,22-,23+,24+,25?,29?/m1/s1.

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

but-3-enyl (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 526.70 g/mol, XLogP of 3.60, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for but-3-enyl (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23752953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).