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

C41H54N4O7 — CID 23899756

About [(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

[(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23899756) has the molecular formula C41H54N4O7 and a molecular weight of 714.90 g/mol. Its IUPAC name is [(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: [(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23899756
• Molecular Formula: C41H54N4O7
• Molecular Weight: 714.90 g/mol
• Exact Mass: 714.40
• IUPAC Name: [(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCCC(=O)NC[C@H](OC(=O)[C@@H]1[C@H]2C(=O)N([C@@H](CO)C(C)C)[C@H](C(=O)N(CC=C)c3ccc(N(CC)CC)cc3)[C@]23CC[C@H]1O3)c1ccccc1
• InChI: InChI=1S/C41H54N4O7/c1-7-11-17-34(47)42-25-33(28-15-13-12-14-16-28)51-40(50)35-32-22-23-41(52-32)36(35)38(48)45(31(26-46)27(5)6)37(41)39(49)44(24-8-2)30-20-18-29(19-21-30)43(9-3)10-4/h7-8,12-16,18-21,27,31-33,35-37,46H,1-2,9-11,17,22-26H2,3-6H3,(H,42,47)/t31-,32+,33-,35-,36-,37+,41-/m0/s1
• InChIKey: APRLTKZTMKRGKX-QEQORACMSA-N
• XLogP: 4.81
• TPSA: 128.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	714.90
LogP ≤ 5	4.81
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of [(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23899756) is [(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for [(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for [(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCC(=O)NC[C@H](OC(=O)[C@@H]1[C@H]2C(=O)N([C@@H](CO)C(C)C)[C@H](C(=O)N(CC=C)c3ccc(N(CC)CC)cc3)[C@]23CC[C@H]1O3)c1ccccc1.

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

The InChIKey is APRLTKZTMKRGKX-QEQORACMSA-N. The full InChI is InChI=1S/C41H54N4O7/c1-7-11-17-34(47)42-25-33(28-15-13-12-14-16-28)51-40(50)35-32-22-23-41(52-32)36(35)38(48)45(31(26-46)27(5)6)37(41)39(49)44(24-8-2)30-20-18-29(19-21-30)43(9-3)10-4/h7-8,12-16,18-21,27,31-33,35-37,46H,1-2,9-11,17,22-26H2,3-6H3,(H,42,47)/t31-,32+,33-,35-,36-,37+,41-/m0/s1.

What are the key properties of [(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

[(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 714.90 g/mol, XLogP of 4.81, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23899756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).