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

C41H52N4O8 — CID 23843852

About [(1R,2S)-2-(pent-4-enoylamino)-1-phenylpropyl] (1S,2S,5R,6R,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-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)-3-[(1S)-2-hydroxy-1-phenylethyl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23843852) has the molecular formula C41H52N4O8 and a molecular weight of 728.89 g/mol. Its IUPAC name is [(1R,2S)-2-(pent-4-enoylamino)-1-phenylpropyl] (1S,2S,5R,6R,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-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)-3-[(1S)-2-hydroxy-1-phenylethyl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23843852
• Molecular Formula: C41H52N4O8
• Molecular Weight: 728.89 g/mol
• Exact Mass: 728.38
• IUPAC Name: [(1R,2S)-2-(pent-4-enoylamino)-1-phenylpropyl] (1S,2S,5R,6R,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-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)CCN3CCOCC3)[C@]23CC[C@H]1O3)c1ccccc1
• InChI: InChI=1S/C41H52N4O8/c1-4-6-17-33(47)42-28(3)36(30-15-11-8-12-16-30)52-40(50)34-32-18-19-41(53-32)35(34)38(48)45(31(27-46)29-13-9-7-10-14-29)37(41)39(49)44(20-5-2)22-21-43-23-25-51-26-24-43/h4-5,7-16,28,31-32,34-37,46H,1-2,6,17-27H2,3H3,(H,42,47)/t28-,31+,32+,34-,35-,36-,37+,41-/m0/s1
• InChIKey: WAAKKFHIPKAWAC-YYSUDCTFSA-N
• XLogP: 3.20
• TPSA: 137.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	728.89
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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)-3-[(1S)-2-hydroxy-1-phenylethyl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-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)-3-[(1S)-2-hydroxy-1-phenylethyl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23843852) is [(1R,2S)-2-(pent-4-enoylamino)-1-phenylpropyl] (1S,2S,5R,6R,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-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)-3-[(1S)-2-hydroxy-1-phenylethyl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-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)-3-[(1S)-2-hydroxy-1-phenylethyl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-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)CCN3CCOCC3)[C@]23CC[C@H]1O3)c1ccccc1.

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

The InChIKey is WAAKKFHIPKAWAC-YYSUDCTFSA-N. The full InChI is InChI=1S/C41H52N4O8/c1-4-6-17-33(47)42-28(3)36(30-15-11-8-12-16-30)52-40(50)34-32-18-19-41(53-32)35(34)38(48)45(31(27-46)29-13-9-7-10-14-29)37(41)39(49)44(20-5-2)22-21-43-23-25-51-26-24-43/h4-5,7-16,28,31-32,34-37,46H,1-2,6,17-27H2,3H3,(H,42,47)/t28-,31+,32+,34-,35-,36-,37+,41-/m0/s1.

What are the key properties of [(1R,2S)-2-(pent-4-enoylamino)-1-phenylpropyl] (1S,2S,5R,6R,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-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)-3-[(1S)-2-hydroxy-1-phenylethyl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 728.89 g/mol, XLogP of 3.20, 17 rotatable bonds, 2 hydrogen bond donors, and 9 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)-3-[(1S)-2-hydroxy-1-phenylethyl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23843852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).