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

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

hex-5-enyl (5S,6R,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23867532) has the molecular formula C30H40N2O5S and a molecular weight of 540.73 g/mol. Its IUPAC name is hex-5-enyl (5S,6R,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-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	hex-5-enyl (5S,6R,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	23867532
Molecular Formula	C30H40N2O5S
Molecular Weight	540.73 g/mol
Exact Mass	540.27
IUPAC Name	hex-5-enyl (5S,6R,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILES	C=CCCCCOC(=O)[C@@H]1[C@@H]2CCC3(S2)C(C(=O)N(CC=C)C(C)C)N([C@H](CO)c2ccccc2)C(=O)[C@H]13
InChI	InChI=1S/C30H40N2O5S/c1-5-7-8-12-18-37-29(36)24-23-15-16-30(38-23)25(24)27(34)32(22(19-33)21-13-10-9-11-14-21)26(30)28(35)31(17-6-2)20(3)4/h5-6,9-11,13-14,20,22-26,33H,1-2,7-8,12,15-19H2,3-4H3/t22-,23+,24-,25+,26?,30?/m1/s1
InChIKey	HJSQZCMSMJPJLE-IFQKDHMFSA-N
XLogP	4.13
TPSA	87.15 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	13
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.73
LogP ≤ 5	4.13
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)-3-[(1S)-2-hydroxy-1-phenylethyl]-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 hex-5-enyl (5S,6R,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23867532) is hex-5-enyl (5S,6R,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-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 hex-5-enyl (5S,6R,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-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 hex-5-enyl (5S,6R,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCCCOC(=O)[C@@H]1[C@@H]2CCC3(S2)C(C(=O)N(CC=C)C(C)C)N([C@H](CO)c2ccccc2)C(=O)[C@H]13.

What is the InChIKey of hex-5-enyl (5S,6R,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-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 HJSQZCMSMJPJLE-IFQKDHMFSA-N. The full InChI is InChI=1S/C30H40N2O5S/c1-5-7-8-12-18-37-29(36)24-23-15-16-30(38-23)25(24)27(34)32(22(19-33)21-13-10-9-11-14-21)26(30)28(35)31(17-6-2)20(3)4/h5-6,9-11,13-14,20,22-26,33H,1-2,7-8,12,15-19H2,3-4H3/t22-,23+,24-,25+,26?,30?/m1/s1.

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

hex-5-enyl (5S,6R,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-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 540.73 g/mol, XLogP of 4.13, 13 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)-3-[(1S)-2-hydroxy-1-phenylethyl]-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 23867532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).