pent-4-enyl (5R,6S,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-7-ethyl-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C31H41N5O6 — CID 23867359

About pent-4-enyl (5R,6S,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-7-ethyl-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

pent-4-enyl (5R,6S,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-7-ethyl-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23867359) has the molecular formula C31H41N5O6 and a molecular weight of 579.70 g/mol. Its IUPAC name is pent-4-enyl (5R,6S,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-7-ethyl-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: pent-4-enyl (5R,6S,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-7-ethyl-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23867359
• Molecular Formula: C31H41N5O6
• Molecular Weight: 579.70 g/mol
• Exact Mass: 579.31
• IUPAC Name: pent-4-enyl (5R,6S,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-7-ethyl-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCCCOC(=O)[C@H]1[C@H]2C(=O)N(CCCCO)C(C(=O)N(CC=C)Cn3nnc4ccccc43)C23CC[C@]1(CC)O3
• InChI: InChI=1S/C31H41N5O6/c1-4-7-12-20-41-29(40)25-24-27(38)35(18-10-11-19-37)26(31(24)16-15-30(25,6-3)42-31)28(39)34(17-5-2)21-36-23-14-9-8-13-22(23)32-33-36/h4-5,8-9,13-14,24-26,37H,1-2,6-7,10-12,15-21H2,3H3/t24-,25+,26?,30-,31?/m0/s1
• InChIKey: YORMNHZQNJUOEJ-UAZWMFBXSA-N
• XLogP: 2.84
• TPSA: 127.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.70
LogP ≤ 5	2.84
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 pent-4-enyl (5R,6S,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-7-ethyl-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of pent-4-enyl (5R,6S,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-7-ethyl-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23867359) is pent-4-enyl (5R,6S,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-7-ethyl-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for pent-4-enyl (5R,6S,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-7-ethyl-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for pent-4-enyl (5R,6S,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-7-ethyl-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCCOC(=O)[C@H]1[C@H]2C(=O)N(CCCCO)C(C(=O)N(CC=C)Cn3nnc4ccccc43)C23CC[C@]1(CC)O3.

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

The InChIKey is YORMNHZQNJUOEJ-UAZWMFBXSA-N. The full InChI is InChI=1S/C31H41N5O6/c1-4-7-12-20-41-29(40)25-24-27(38)35(18-10-11-19-37)26(31(24)16-15-30(25,6-3)42-31)28(39)34(17-5-2)21-36-23-14-9-8-13-22(23)32-33-36/h4-5,8-9,13-14,24-26,37H,1-2,6-7,10-12,15-21H2,3H3/t24-,25+,26?,30-,31?/m0/s1.

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

pent-4-enyl (5R,6S,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-7-ethyl-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 579.70 g/mol, XLogP of 2.84, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for pent-4-enyl (5R,6S,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-7-ethyl-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23867359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).