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

C30H39N5O5S — CID 23867454

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

but-3-enyl (5S,6R,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23867454) has the molecular formula C30H39N5O5S and a molecular weight of 581.74 g/mol. Its IUPAC name is but-3-enyl (5S,6R,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: but-3-enyl (5S,6R,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23867454
• Molecular Formula: C30H39N5O5S
• Molecular Weight: 581.74 g/mol
• Exact Mass: 581.27
• IUPAC Name: but-3-enyl (5S,6R,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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)Cn2nnc4ccccc42)N([C@@H](CO)CC(C)C)C(=O)[C@H]13
• InChI: InChI=1S/C30H39N5O5S/c1-5-7-15-40-29(39)24-23-12-13-30(41-23)25(24)27(37)35(20(17-36)16-19(3)4)26(30)28(38)33(14-6-2)18-34-22-11-9-8-10-21(22)31-32-34/h5-6,8-11,19-20,23-26,36H,1-2,7,12-18H2,3-4H3/t20-,23+,24-,25+,26?,30?/m1/s1
• InChIKey: PXHLIXZNEWPNKA-ZSJWNLESSA-N
• XLogP: 3.02
• TPSA: 117.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.74
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of but-3-enyl (5S,6R,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23867454) is but-3-enyl (5S,6R,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for but-3-enyl (5S,6R,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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)Cn2nnc4ccccc42)N([C@@H](CO)CC(C)C)C(=O)[C@H]13.

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

The InChIKey is PXHLIXZNEWPNKA-ZSJWNLESSA-N. The full InChI is InChI=1S/C30H39N5O5S/c1-5-7-15-40-29(39)24-23-12-13-30(41-23)25(24)27(37)35(20(17-36)16-19(3)4)26(30)28(38)33(14-6-2)18-34-22-11-9-8-10-21(22)31-32-34/h5-6,8-11,19-20,23-26,36H,1-2,7,12-18H2,3-4H3/t20-,23+,24-,25+,26?,30?/m1/s1.

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

but-3-enyl (5S,6R,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 581.74 g/mol, XLogP of 3.02, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for but-3-enyl (5S,6R,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23867454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).