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

C45H54N4O7 — CID 23786225

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

[(1S,2R)-2-(pent-4-enoylamino)-1-phenylpropyl] (1S,2S,5R,6R,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23786225) has the molecular formula C45H54N4O7 and a molecular weight of 762.95 g/mol. Its IUPAC name is [(1S,2R)-2-(pent-4-enoylamino)-1-phenylpropyl] (1S,2S,5R,6R,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-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] (1S,2S,5R,6R,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23786225
• Molecular Formula: C45H54N4O7
• Molecular Weight: 762.95 g/mol
• Exact Mass: 762.40
• IUPAC Name: [(1S,2R)-2-(pent-4-enoylamino)-1-phenylpropyl] (1S,2S,5R,6R,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-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([C@H](CO)c3ccccc3)[C@H](C(=O)N(CC=C)c3ccc(N(CC)CC)cc3)[C@]23CC[C@H]1O3)c1ccccc1
• InChI: InChI=1S/C45H54N4O7/c1-6-10-21-37(51)46-30(5)40(32-19-15-12-16-20-32)55-44(54)38-36-26-27-45(56-36)39(38)42(52)49(35(29-50)31-17-13-11-14-18-31)41(45)43(53)48(28-7-2)34-24-22-33(23-25-34)47(8-3)9-4/h6-7,11-20,22-25,30,35-36,38-41,50H,1-2,8-10,21,26-29H2,3-5H3,(H,46,51)/t30-,35-,36-,38+,39+,40-,41-,45+/m1/s1
• InChIKey: YTTBBXVXPYPGOQ-QWEOLIPGSA-N
• XLogP: 5.92
• TPSA: 128.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.95
LogP ≤ 5	5.92
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 [(1S,2R)-2-(pent-4-enoylamino)-1-phenylpropyl] (1S,2S,5R,6R,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-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] (1S,2S,5R,6R,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23786225) is [(1S,2R)-2-(pent-4-enoylamino)-1-phenylpropyl] (1S,2S,5R,6R,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-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] (1S,2S,5R,6R,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-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] (1S,2S,5R,6R,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-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([C@H](CO)c3ccccc3)[C@H](C(=O)N(CC=C)c3ccc(N(CC)CC)cc3)[C@]23CC[C@H]1O3)c1ccccc1.

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

The InChIKey is YTTBBXVXPYPGOQ-QWEOLIPGSA-N. The full InChI is InChI=1S/C45H54N4O7/c1-6-10-21-37(51)46-30(5)40(32-19-15-12-16-20-32)55-44(54)38-36-26-27-45(56-36)39(38)42(52)49(35(29-50)31-17-13-11-14-18-31)41(45)43(53)48(28-7-2)34-24-22-33(23-25-34)47(8-3)9-4/h6-7,11-20,22-25,30,35-36,38-41,50H,1-2,8-10,21,26-29H2,3-5H3,(H,46,51)/t30-,35-,36-,38+,39+,40-,41-,45+/m1/s1.

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

[(1S,2R)-2-(pent-4-enoylamino)-1-phenylpropyl] (1S,2S,5R,6R,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 762.95 g/mol, XLogP of 5.92, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R)-2-(pent-4-enoylamino)-1-phenylpropyl] (1S,2S,5R,6R,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23786225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).