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

C42H46ClN3O7 — CID 23927463

About [(1S,2R)-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7S)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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,7S)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23927463) has the molecular formula C42H46ClN3O7 and a molecular weight of 740.30 g/mol. Its IUPAC name is [(1S,2R)-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7S)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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,7S)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23927463
• Molecular Formula: C42H46ClN3O7
• Molecular Weight: 740.30 g/mol
• Exact Mass: 739.30
• IUPAC Name: [(1S,2R)-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7S)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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]2CC[C@]3(O2)[C@H](C(=O)N(CC=C)c2ccc(Cl)cc2)N([C@@H](CO)Cc2ccccc2)C(=O)[C@@H]13)c1ccccc1
• InChI: InChI=1S/C42H46ClN3O7/c1-4-6-17-34(48)44-27(3)37(29-15-11-8-12-16-29)52-41(51)35-33-22-23-42(53-33)36(35)39(49)46(32(26-47)25-28-13-9-7-10-14-28)38(42)40(50)45(24-5-2)31-20-18-30(43)19-21-31/h4-5,7-16,18-21,27,32-33,35-38,47H,1-2,6,17,22-26H2,3H3,(H,44,48)/t27-,32-,33+,35-,36-,37-,38+,42-/m1/s1
• InChIKey: QKNMTLXVTYSKHA-XMJCEKRRSA-N
• XLogP: 5.59
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.30
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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,7S)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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,7S)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23927463) is [(1S,2R)-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7S)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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,7S)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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,7S)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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]2CC[C@]3(O2)[C@H](C(=O)N(CC=C)c2ccc(Cl)cc2)N([C@@H](CO)Cc2ccccc2)C(=O)[C@@H]13)c1ccccc1.

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

The InChIKey is QKNMTLXVTYSKHA-XMJCEKRRSA-N. The full InChI is InChI=1S/C42H46ClN3O7/c1-4-6-17-34(48)44-27(3)37(29-15-11-8-12-16-29)52-41(51)35-33-22-23-42(53-33)36(35)39(49)46(32(26-47)25-28-13-9-7-10-14-28)38(42)40(50)45(24-5-2)31-20-18-30(43)19-21-31/h4-5,7-16,18-21,27,32-33,35-38,47H,1-2,6,17,22-26H2,3H3,(H,44,48)/t27-,32-,33+,35-,36-,37-,38+,42-/m1/s1.

What are the key properties of [(1S,2R)-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7S)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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,7S)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 740.30 g/mol, XLogP of 5.59, 16 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,7S)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23927463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).