[(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1R,2R,5S,6S,7R)-8-bromo-3-(4-hydroxybutyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C37H52BrN3O7 — CID 23899509

About [(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1R,2R,5S,6S,7R)-8-bromo-3-(4-hydroxybutyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

[(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1R,2R,5S,6S,7R)-8-bromo-3-(4-hydroxybutyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23899509) has the molecular formula C37H52BrN3O7 and a molecular weight of 730.74 g/mol. Its IUPAC name is [(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1R,2R,5S,6S,7R)-8-bromo-3-(4-hydroxybutyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: [(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1R,2R,5S,6S,7R)-8-bromo-3-(4-hydroxybutyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23899509
• Molecular Formula: C37H52BrN3O7
• Molecular Weight: 730.74 g/mol
• Exact Mass: 729.30
• IUPAC Name: [(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1R,2R,5S,6S,7R)-8-bromo-3-(4-hydroxybutyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCCC(=O)N(C)[C@H](C)[C@H](OC(=O)[C@@H]1[C@H]2O[C@@]3(CC2Br)[C@H](C(=O)N(CC=C)CCCCC)N(CCCCO)C(=O)[C@@H]13)c1ccccc1
• InChI: InChI=1S/C37H52BrN3O7/c1-6-9-14-21-40(20-8-3)35(45)33-37-24-27(38)32(48-37)29(30(37)34(44)41(33)22-15-16-23-42)36(46)47-31(26-17-12-11-13-18-26)25(4)39(5)28(43)19-10-7-2/h7-8,11-13,17-18,25,27,29-33,42H,2-3,6,9-10,14-16,19-24H2,1,4-5H3/t25-,27?,29+,30-,31+,32+,33+,37-/m1/s1
• InChIKey: KTOYSCOLBIDPIL-LXVRYPLASA-N
• XLogP: 4.81
• TPSA: 116.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	730.74
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1R,2R,5S,6S,7R)-8-bromo-3-(4-hydroxybutyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of [(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1R,2R,5S,6S,7R)-8-bromo-3-(4-hydroxybutyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23899509) is [(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1R,2R,5S,6S,7R)-8-bromo-3-(4-hydroxybutyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for [(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1R,2R,5S,6S,7R)-8-bromo-3-(4-hydroxybutyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for [(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1R,2R,5S,6S,7R)-8-bromo-3-(4-hydroxybutyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCC(=O)N(C)[C@H](C)[C@H](OC(=O)[C@@H]1[C@H]2O[C@@]3(CC2Br)[C@H](C(=O)N(CC=C)CCCCC)N(CCCCO)C(=O)[C@@H]13)c1ccccc1.

What is the InChIKey of [(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1R,2R,5S,6S,7R)-8-bromo-3-(4-hydroxybutyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is KTOYSCOLBIDPIL-LXVRYPLASA-N. The full InChI is InChI=1S/C37H52BrN3O7/c1-6-9-14-21-40(20-8-3)35(45)33-37-24-27(38)32(48-37)29(30(37)34(44)41(33)22-15-16-23-42)36(46)47-31(26-17-12-11-13-18-26)25(4)39(5)28(43)19-10-7-2/h7-8,11-13,17-18,25,27,29-33,42H,2-3,6,9-10,14-16,19-24H2,1,4-5H3/t25-,27?,29+,30-,31+,32+,33+,37-/m1/s1.

What are the key properties of [(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1R,2R,5S,6S,7R)-8-bromo-3-(4-hydroxybutyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

[(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1R,2R,5S,6S,7R)-8-bromo-3-(4-hydroxybutyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 730.74 g/mol, XLogP of 4.81, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1R,2R,5S,6S,7R)-8-bromo-3-(4-hydroxybutyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23899509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).