pent-4-enyl (5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C31H42N2O6 — CID 23867141

About pent-4-enyl (5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

pent-4-enyl (5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23867141) has the molecular formula C31H42N2O6 and a molecular weight of 538.69 g/mol. Its IUPAC name is pent-4-enyl (5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: pent-4-enyl (5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23867141
• Molecular Formula: C31H42N2O6
• Molecular Weight: 538.69 g/mol
• Exact Mass: 538.30
• IUPAC Name: pent-4-enyl (5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-7-methyl-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(CCCCCO)C(C(=O)N(CC=C)Cc3ccccc3)C23CC[C@@]1(C)O3
• InChI: InChI=1S/C31H42N2O6/c1-4-6-13-21-38-29(37)25-24-27(35)33(19-11-8-12-20-34)26(31(24)17-16-30(25,3)39-31)28(36)32(18-5-2)22-23-14-9-7-10-15-23/h4-5,7,9-10,14-15,24-26,34H,1-2,6,8,11-13,16-22H2,3H3/t24-,25-,26?,30+,31?/m0/s1
• InChIKey: ZTQBCTYHUVUAJQ-QXNGRZIVSA-N
• XLogP: 3.64
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.69
LogP ≤ 5	3.64
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'}

Frequently Asked Questions

What is the IUPAC name of pent-4-enyl (5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of pent-4-enyl (5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23867141) is pent-4-enyl (5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for pent-4-enyl (5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for pent-4-enyl (5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-7-methyl-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(CCCCCO)C(C(=O)N(CC=C)Cc3ccccc3)C23CC[C@@]1(C)O3.

What is the InChIKey of pent-4-enyl (5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is ZTQBCTYHUVUAJQ-QXNGRZIVSA-N. The full InChI is InChI=1S/C31H42N2O6/c1-4-6-13-21-38-29(37)25-24-27(35)33(19-11-8-12-20-34)26(31(24)17-16-30(25,3)39-31)28(36)32(18-5-2)22-23-14-9-7-10-15-23/h4-5,7,9-10,14-15,24-26,34H,1-2,6,8,11-13,16-22H2,3H3/t24-,25-,26?,30+,31?/m0/s1.

What are the key properties of pent-4-enyl (5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

pent-4-enyl (5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 538.69 g/mol, XLogP of 3.64, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for pent-4-enyl (5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23867141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).