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

C30H37BrClN3O7 — CID 23756390

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

[(2S)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7R)-8-bromo-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23756390) has the molecular formula C30H37BrClN3O7 and a molecular weight of 667.00 g/mol. Its IUPAC name is [(2S)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7R)-8-bromo-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-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] (1R,2R,5S,6S,7R)-8-bromo-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23756390
• Molecular Formula: C30H37BrClN3O7
• Molecular Weight: 667.00 g/mol
• Exact Mass: 665.15
• IUPAC Name: [(2S)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7R)-8-bromo-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-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)c2ccc(Cl)cc2)N([C@H](C)CO)C(=O)[C@@H]13
• InChI: InChI=1S/C30H37BrClN3O7/c1-5-7-8-22(37)33-15-18(4)41-29(40)23-24-27(38)35(17(3)16-36)26(30(24)14-21(31)25(23)42-30)28(39)34(13-6-2)20-11-9-19(32)10-12-20/h5-6,9-12,17-18,21,23-26,36H,1-2,7-8,13-16H2,3-4H3,(H,33,37)/t17-,18+,21?,23+,24-,25+,26+,30-/m1/s1
• InChIKey: LFUPEVHRIMSMJI-OFPKPZBZSA-N
• XLogP: 3.00
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.00
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
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 [(2S)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7R)-8-bromo-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-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] (1R,2R,5S,6S,7R)-8-bromo-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23756390) is [(2S)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7R)-8-bromo-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-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] (1R,2R,5S,6S,7R)-8-bromo-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-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] (1R,2R,5S,6S,7R)-8-bromo-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-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)c2ccc(Cl)cc2)N([C@H](C)CO)C(=O)[C@@H]13.

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

The InChIKey is LFUPEVHRIMSMJI-OFPKPZBZSA-N. The full InChI is InChI=1S/C30H37BrClN3O7/c1-5-7-8-22(37)33-15-18(4)41-29(40)23-24-27(38)35(17(3)16-36)26(30(24)14-21(31)25(23)42-30)28(39)34(13-6-2)20-11-9-19(32)10-12-20/h5-6,9-12,17-18,21,23-26,36H,1-2,7-8,13-16H2,3-4H3,(H,33,37)/t17-,18+,21?,23+,24-,25+,26+,30-/m1/s1.

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

[(2S)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7R)-8-bromo-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 667.00 g/mol, XLogP of 3.00, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7R)-8-bromo-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23756390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).