[(1S,2R)-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7R)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C35H48BrN3O7 — CID 23814784

About [(1S,2R)-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7R)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

[(1S,2R)-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7R)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23814784) has the molecular formula C35H48BrN3O7 and a molecular weight of 702.69 g/mol. Its IUPAC name is [(1S,2R)-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7R)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: [(1S,2R)-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7R)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23814784
• Molecular Formula: C35H48BrN3O7
• Molecular Weight: 702.69 g/mol
• Exact Mass: 701.27
• IUPAC Name: [(1S,2R)-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7R)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCCC(=O)N[C@H](C)[C@@H](OC(=O)[C@@H]1[C@H]2O[C@@]3(CC2Br)[C@H](C(=O)N(CC=C)C(C)(C)C)N(CCCCO)C(=O)[C@@H]13)c1ccccc1
• InChI: InChI=1S/C35H48BrN3O7/c1-7-9-17-25(41)37-22(3)28(23-15-11-10-12-16-23)45-33(44)26-27-31(42)38(19-13-14-20-40)30(35(27)21-24(36)29(26)46-35)32(43)39(18-8-2)34(4,5)6/h7-8,10-12,15-16,22,24,26-30,40H,1-2,9,13-14,17-21H2,3-6H3,(H,37,41)/t22-,24?,26+,27-,28-,29+,30+,35-/m1/s1
• InChIKey: GCTNXPUUALNRLX-JVTPDJMVSA-N
• XLogP: 4.08
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	702.69
LogP ≤ 5	4.08
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 [(1S,2R)-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7R)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of [(1S,2R)-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7R)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23814784) is [(1S,2R)-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7R)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for [(1S,2R)-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7R)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for [(1S,2R)-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7R)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCC(=O)N[C@H](C)[C@@H](OC(=O)[C@@H]1[C@H]2O[C@@]3(CC2Br)[C@H](C(=O)N(CC=C)C(C)(C)C)N(CCCCO)C(=O)[C@@H]13)c1ccccc1.

What is the InChIKey of [(1S,2R)-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7R)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is GCTNXPUUALNRLX-JVTPDJMVSA-N. The full InChI is InChI=1S/C35H48BrN3O7/c1-7-9-17-25(41)37-22(3)28(23-15-11-10-12-16-23)45-33(44)26-27-31(42)38(19-13-14-20-40)30(35(27)21-24(36)29(26)46-35)32(43)39(18-8-2)34(4,5)6/h7-8,10-12,15-16,22,24,26-30,40H,1-2,9,13-14,17-21H2,3-6H3,(H,37,41)/t22-,24?,26+,27-,28-,29+,30+,35-/m1/s1.

What are the key properties of [(1S,2R)-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7R)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

[(1S,2R)-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7R)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 702.69 g/mol, XLogP of 4.08, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R)-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7R)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23814784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).