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

C39H47BrClN3O7 — CID 23983198

About [(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1R,2R,5S,6S,7R)-8-bromo-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-4-oxo-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-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23983198) has the molecular formula C39H47BrClN3O7 and a molecular weight of 785.18 g/mol. Its IUPAC name is [(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1R,2R,5S,6S,7R)-8-bromo-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-4-oxo-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-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23983198
• Molecular Formula: C39H47BrClN3O7
• Molecular Weight: 785.18 g/mol
• Exact Mass: 783.23
• IUPAC Name: [(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1R,2R,5S,6S,7R)-8-bromo-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-4-oxo-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)c2c(C)cccc2Cl)N(CCCCO)C(=O)[C@@H]13)c1ccccc1
• InChI: InChI=1S/C39H47BrClN3O7/c1-6-8-19-29(46)42(5)25(4)33(26-16-10-9-11-17-26)50-38(49)30-31-36(47)44(21-12-13-22-45)35(39(31)23-27(40)34(30)51-39)37(48)43(20-7-2)32-24(3)15-14-18-28(32)41/h6-7,9-11,14-18,25,27,30-31,33-35,45H,1-2,8,12-13,19-23H2,3-5H3/t25-,27?,30+,31-,33+,34+,35+,39-/m1/s1
• InChIKey: YSFMCKVJVHZCTL-ZNOUUFKFSA-N
• XLogP: 5.79
• TPSA: 116.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.18
LogP ≤ 5	5.79
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-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-4-oxo-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-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23983198) is [(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1R,2R,5S,6S,7R)-8-bromo-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-4-oxo-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-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-4-oxo-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-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-4-oxo-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)c2c(C)cccc2Cl)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-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is YSFMCKVJVHZCTL-ZNOUUFKFSA-N. The full InChI is InChI=1S/C39H47BrClN3O7/c1-6-8-19-29(46)42(5)25(4)33(26-16-10-9-11-17-26)50-38(49)30-31-36(47)44(21-12-13-22-45)35(39(31)23-27(40)34(30)51-39)37(48)43(20-7-2)32-24(3)15-14-18-28(32)41/h6-7,9-11,14-18,25,27,30-31,33-35,45H,1-2,8,12-13,19-23H2,3-5H3/t25-,27?,30+,31-,33+,34+,35+,39-/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-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-4-oxo-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-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 785.18 g/mol, XLogP of 5.79, 16 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-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23983198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).