[(2R)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7R)-8-bromo-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C33H44BrN3O7 — CID 23955317

About [(2R)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7R)-8-bromo-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

[(2R)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7R)-8-bromo-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23955317) has the molecular formula C33H44BrN3O7 and a molecular weight of 674.63 g/mol. Its IUPAC name is [(2R)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7R)-8-bromo-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: [(2R)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7R)-8-bromo-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23955317
• Molecular Formula: C33H44BrN3O7
• Molecular Weight: 674.63 g/mol
• Exact Mass: 673.24
• IUPAC Name: [(2R)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7R)-8-bromo-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCCC(=O)NC[C@@H](C)OC(=O)[C@@H]1[C@H]2O[C@@]3(CC2Br)[C@H](C(=O)N(CC=C)c2c(C)cccc2C)N(CCCCO)C(=O)[C@@H]13
• InChI: InChI=1S/C33H44BrN3O7/c1-6-8-14-24(39)35-19-22(5)43-32(42)25-26-30(40)37(16-9-10-17-38)29(33(26)18-23(34)28(25)44-33)31(41)36(15-7-2)27-20(3)12-11-13-21(27)4/h6-7,11-13,22-23,25-26,28-29,38H,1-2,8-10,14-19H2,3-5H3,(H,35,39)/t22-,23?,25+,26-,28+,29+,33-/m1/s1
• InChIKey: VCCLAVAOXONNEY-NOJSBAASSA-N
• XLogP: 3.36
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.63
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
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 [(2R)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7R)-8-bromo-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of [(2R)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7R)-8-bromo-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23955317) is [(2R)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7R)-8-bromo-2-[(2,6-dimethylphenyl)-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 [(2R)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7R)-8-bromo-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for [(2R)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7R)-8-bromo-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCC(=O)NC[C@@H](C)OC(=O)[C@@H]1[C@H]2O[C@@]3(CC2Br)[C@H](C(=O)N(CC=C)c2c(C)cccc2C)N(CCCCO)C(=O)[C@@H]13.

What is the InChIKey of [(2R)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7R)-8-bromo-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is VCCLAVAOXONNEY-NOJSBAASSA-N. The full InChI is InChI=1S/C33H44BrN3O7/c1-6-8-14-24(39)35-19-22(5)43-32(42)25-26-30(40)37(16-9-10-17-38)29(33(26)18-23(34)28(25)44-33)31(41)36(15-7-2)27-20(3)12-11-13-21(27)4/h6-7,11-13,22-23,25-26,28-29,38H,1-2,8-10,14-19H2,3-5H3,(H,35,39)/t22-,23?,25+,26-,28+,29+,33-/m1/s1.

What are the key properties of [(2R)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7R)-8-bromo-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

[(2R)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7R)-8-bromo-2-[(2,6-dimethylphenyl)-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 674.63 g/mol, XLogP of 3.36, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7R)-8-bromo-2-[(2,6-dimethylphenyl)-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 23955317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).