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

C34H47BrN4O7 — CID 23983569

About [(2S)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7S)-8-bromo-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-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-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23983569) has the molecular formula C34H47BrN4O7 and a molecular weight of 703.67 g/mol. Its IUPAC name is [(2S)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7S)-8-bromo-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-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-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23983569
• Molecular Formula: C34H47BrN4O7
• Molecular Weight: 703.67 g/mol
• Exact Mass: 702.26
• IUPAC Name: [(2S)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7S)-8-bromo-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-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(CCCO)[C@@H]3C(=O)N(CC=C)c1ccc(N(CC)CC)cc1
• InChI: InChI=1S/C34H47BrN4O7/c1-6-10-12-26(41)36-21-22(5)45-33(44)27-28-31(42)39(18-11-19-40)30(34(28)20-25(35)29(27)46-34)32(43)38(17-7-2)24-15-13-23(14-16-24)37(8-3)9-4/h6-7,13-16,22,25,27-30,40H,1-2,8-12,17-21H2,3-5H3,(H,36,41)/t22-,25?,27+,28-,29+,30+,34-/m0/s1
• InChIKey: KMBBYLLSWXFXFC-KULFTDNGSA-N
• XLogP: 3.20
• TPSA: 128.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	703.67
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', '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 [(2S)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7S)-8-bromo-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-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-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23983569) is [(2S)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7S)-8-bromo-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-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-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-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-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-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(CCCO)[C@@H]3C(=O)N(CC=C)c1ccc(N(CC)CC)cc1.

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

The InChIKey is KMBBYLLSWXFXFC-KULFTDNGSA-N. The full InChI is InChI=1S/C34H47BrN4O7/c1-6-10-12-26(41)36-21-22(5)45-33(44)27-28-31(42)39(18-11-19-40)30(34(28)20-25(35)29(27)46-34)32(43)38(17-7-2)24-15-13-23(14-16-24)37(8-3)9-4/h6-7,13-16,22,25,27-30,40H,1-2,8-12,17-21H2,3-5H3,(H,36,41)/t22-,25?,27+,28-,29+,30+,34-/m0/s1.

What are the key properties of [(2S)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7S)-8-bromo-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-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-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 703.67 g/mol, XLogP of 3.20, 17 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-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23983569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).