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

C39H56BrN3O7 — CID 23899696

About [(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-[pentan-2-yl(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] (1S,2S,5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23899696) has the molecular formula C39H56BrN3O7 and a molecular weight of 758.79 g/mol. Its IUPAC name is [(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-[pentan-2-yl(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] (1S,2S,5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23899696
• Molecular Formula: C39H56BrN3O7
• Molecular Weight: 758.79 g/mol
• Exact Mass: 757.33
• IUPAC Name: [(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-[pentan-2-yl(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]1C(=O)N(C(CO)CC(C)C)[C@@H]3C(=O)N(CC=C)C(C)CCC)c1ccccc1
• InChI: InChI=1S/C39H56BrN3O7/c1-9-12-19-30(45)41(8)26(7)33(27-17-14-13-15-18-27)49-38(48)31-32-36(46)43(28(23-44)21-24(4)5)35(39(32)22-29(40)34(31)50-39)37(47)42(20-11-3)25(6)16-10-2/h9,11,13-15,17-18,24-26,28-29,31-35,44H,1,3,10,12,16,19-23H2,2,4-8H3/t25?,26-,28?,29?,31-,32+,33+,34-,35-,39+/m1/s1
• InChIKey: NVJDODZENCBTLH-RBHKDGPUSA-N
• XLogP: 5.44
• TPSA: 116.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.79
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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] (1S,2S,5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-[pentan-2-yl(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] (1S,2S,5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23899696) is [(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-[pentan-2-yl(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] (1S,2S,5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-[pentan-2-yl(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] (1S,2S,5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-[pentan-2-yl(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]1C(=O)N(C(CO)CC(C)C)[C@@H]3C(=O)N(CC=C)C(C)CCC)c1ccccc1.

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

The InChIKey is NVJDODZENCBTLH-RBHKDGPUSA-N. The full InChI is InChI=1S/C39H56BrN3O7/c1-9-12-19-30(45)41(8)26(7)33(27-17-14-13-15-18-27)49-38(48)31-32-36(46)43(28(23-44)21-24(4)5)35(39(32)22-29(40)34(31)50-39)37(47)42(20-11-3)25(6)16-10-2/h9,11,13-15,17-18,24-26,28-29,31-35,44H,1,3,10,12,16,19-23H2,2,4-8H3/t25?,26-,28?,29?,31-,32+,33+,34-,35-,39+/m1/s1.

What are the key properties of [(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-[pentan-2-yl(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] (1S,2S,5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 758.79 g/mol, XLogP of 5.44, 18 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] (1S,2S,5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23899696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).