[(1R,2S)-2-(pent-4-enoylamino)-1-phenylpropyl] (1S,2S,5R,6R,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C38H46ClN3O7 — CID 23927860

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

[(1R,2S)-2-(pent-4-enoylamino)-1-phenylpropyl] (1S,2S,5R,6R,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23927860) has the molecular formula C38H46ClN3O7 and a molecular weight of 692.25 g/mol. Its IUPAC name is [(1R,2S)-2-(pent-4-enoylamino)-1-phenylpropyl] (1S,2S,5R,6R,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: [(1R,2S)-2-(pent-4-enoylamino)-1-phenylpropyl] (1S,2S,5R,6R,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23927860
• Molecular Formula: C38H46ClN3O7
• Molecular Weight: 692.25 g/mol
• Exact Mass: 691.30
• IUPAC Name: [(1R,2S)-2-(pent-4-enoylamino)-1-phenylpropyl] (1S,2S,5R,6R,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-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]2C(=O)N(CCCCCO)[C@H](C(=O)N(CC=C)c3ccccc3Cl)[C@]23CC[C@H]1O3)c1ccccc1
• InChI: InChI=1S/C38H46ClN3O7/c1-4-6-19-30(44)40-25(3)33(26-15-9-7-10-16-26)48-37(47)31-29-20-21-38(49-29)32(31)35(45)42(23-13-8-14-24-43)34(38)36(46)41(22-5-2)28-18-12-11-17-27(28)39/h4-5,7,9-12,15-18,25,29,31-34,43H,1-2,6,8,13-14,19-24H2,3H3,(H,40,44)/t25-,29+,31-,32-,33-,34+,38-/m0/s1
• InChIKey: QPUCWCJBQDUAOM-WLDSONLRSA-N
• XLogP: 5.15
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.25
LogP ≤ 5	5.15
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-(pent-4-enoylamino)-1-phenylpropyl] (1S,2S,5R,6R,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of [(1R,2S)-2-(pent-4-enoylamino)-1-phenylpropyl] (1S,2S,5R,6R,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23927860) is [(1R,2S)-2-(pent-4-enoylamino)-1-phenylpropyl] (1S,2S,5R,6R,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for [(1R,2S)-2-(pent-4-enoylamino)-1-phenylpropyl] (1S,2S,5R,6R,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for [(1R,2S)-2-(pent-4-enoylamino)-1-phenylpropyl] (1S,2S,5R,6R,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-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]2C(=O)N(CCCCCO)[C@H](C(=O)N(CC=C)c3ccccc3Cl)[C@]23CC[C@H]1O3)c1ccccc1.

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

The InChIKey is QPUCWCJBQDUAOM-WLDSONLRSA-N. The full InChI is InChI=1S/C38H46ClN3O7/c1-4-6-19-30(44)40-25(3)33(26-15-9-7-10-16-26)48-37(47)31-29-20-21-38(49-29)32(31)35(45)42(23-13-8-14-24-43)34(38)36(46)41(22-5-2)28-18-12-11-17-27(28)39/h4-5,7,9-12,15-18,25,29,31-34,43H,1-2,6,8,13-14,19-24H2,3H3,(H,40,44)/t25-,29+,31-,32-,33-,34+,38-/m0/s1.

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

[(1R,2S)-2-(pent-4-enoylamino)-1-phenylpropyl] (1S,2S,5R,6R,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 692.25 g/mol, XLogP of 5.15, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S)-2-(pent-4-enoylamino)-1-phenylpropyl] (1S,2S,5R,6R,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23927860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).