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

C32H42BrN3O8 — CID 23955760

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

[(2S)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7S)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23955760) has the molecular formula C32H42BrN3O8 and a molecular weight of 676.61 g/mol. Its IUPAC name is [(2S)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7S)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: [(2S)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7S)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23955760
• Molecular Formula: C32H42BrN3O8
• Molecular Weight: 676.61 g/mol
• Exact Mass: 675.22
• IUPAC Name: [(2S)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7S)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-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]1C(=O)N([C@@H](CC)CO)[C@@H]3C(=O)N(CC=C)c1ccc(OC)cc1
• InChI: InChI=1S/C32H42BrN3O8/c1-6-9-10-24(38)34-17-19(4)43-31(41)25-26-29(39)36(20(8-3)18-37)28(32(26)16-23(33)27(25)44-32)30(40)35(15-7-2)21-11-13-22(42-5)14-12-21/h6-7,11-14,19-20,23,25-28,37H,1-2,8-10,15-18H2,3-5H3,(H,34,38)/t19-,20-,23?,25+,26-,27+,28+,32-/m0/s1
• InChIKey: MKCXACSPMBUEPN-IUTKQENPSA-N
• XLogP: 2.75
• TPSA: 134.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	676.61
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of [(2S)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7S)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23955760) is [(2S)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7S)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for [(2S)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7S)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for [(2S)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7S)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-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]1C(=O)N([C@@H](CC)CO)[C@@H]3C(=O)N(CC=C)c1ccc(OC)cc1.

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

The InChIKey is MKCXACSPMBUEPN-IUTKQENPSA-N. The full InChI is InChI=1S/C32H42BrN3O8/c1-6-9-10-24(38)34-17-19(4)43-31(41)25-26-29(39)36(20(8-3)18-37)28(32(26)16-23(33)27(25)44-32)30(40)35(15-7-2)21-11-13-22(42-5)14-12-21/h6-7,11-14,19-20,23,25-28,37H,1-2,8-10,15-18H2,3-5H3,(H,34,38)/t19-,20-,23?,25+,26-,27+,28+,32-/m0/s1.

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

[(2S)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7S)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 676.61 g/mol, XLogP of 2.75, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7S)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23955760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).