[(2R)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7R)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C30H45BrN4O8 — CID 23843242

About [(2R)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7R)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-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-3-[(2R)-1-hydroxypropan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23843242) has the molecular formula C30H45BrN4O8 and a molecular weight of 669.61 g/mol. Its IUPAC name is [(2R)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7R)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-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-3-[(2R)-1-hydroxypropan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23843242
• Molecular Formula: C30H45BrN4O8
• Molecular Weight: 669.61 g/mol
• Exact Mass: 668.24
• IUPAC Name: [(2R)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7R)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-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)CCN2CCOCC2)N([C@H](C)CO)C(=O)[C@@H]13
• InChI: InChI=1S/C30H45BrN4O8/c1-5-7-8-22(37)32-17-20(4)42-29(40)23-24-27(38)35(19(3)18-36)26(30(24)16-21(31)25(23)43-30)28(39)34(9-6-2)11-10-33-12-14-41-15-13-33/h5-6,19-21,23-26,36H,1-2,7-18H2,3-4H3,(H,32,37)/t19-,20-,21?,23+,24-,25+,26+,30-/m1/s1
• InChIKey: MFXIDTBHIDDOBV-VSTJDMOWSA-N
• XLogP: 0.48
• TPSA: 137.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.61
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 [(2R)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7R)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-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-3-[(2R)-1-hydroxypropan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23843242) is [(2R)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7R)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-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-3-[(2R)-1-hydroxypropan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-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-3-[(2R)-1-hydroxypropan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-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)CCN2CCOCC2)N([C@H](C)CO)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-3-[(2R)-1-hydroxypropan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is MFXIDTBHIDDOBV-VSTJDMOWSA-N. The full InChI is InChI=1S/C30H45BrN4O8/c1-5-7-8-22(37)32-17-20(4)42-29(40)23-24-27(38)35(19(3)18-36)26(30(24)16-21(31)25(23)43-30)28(39)34(9-6-2)11-10-33-12-14-41-15-13-33/h5-6,19-21,23-26,36H,1-2,7-18H2,3-4H3,(H,32,37)/t19-,20-,21?,23+,24-,25+,26+,30-/m1/s1.

What are the key properties of [(2R)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7R)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-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-3-[(2R)-1-hydroxypropan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 669.61 g/mol, XLogP of 0.48, 15 rotatable bonds, 2 hydrogen bond donors, and 9 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-3-[(2R)-1-hydroxypropan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23843242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).