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

C40H51N3O8 — CID 23815033

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

[(1S,2S)-3-methoxy-2-(pent-4-enoylamino)-1-phenylpropyl] (1S,2S,5R,6R,7R)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23815033) has the molecular formula C40H51N3O8 and a molecular weight of 701.86 g/mol. Its IUPAC name is [(1S,2S)-3-methoxy-2-(pent-4-enoylamino)-1-phenylpropyl] (1S,2S,5R,6R,7R)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: [(1S,2S)-3-methoxy-2-(pent-4-enoylamino)-1-phenylpropyl] (1S,2S,5R,6R,7R)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23815033
• Molecular Formula: C40H51N3O8
• Molecular Weight: 701.86 g/mol
• Exact Mass: 701.37
• IUPAC Name: [(1S,2S)-3-methoxy-2-(pent-4-enoylamino)-1-phenylpropyl] (1S,2S,5R,6R,7R)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCCC(=O)N[C@@H](COC)[C@@H](OC(=O)[C@@H]1[C@H]2C(=O)N([C@@H](CO)Cc3ccccc3)[C@H](C(=O)N(CC=C)C(C)C)[C@]23CC[C@H]1O3)c1ccccc1
• InChI: InChI=1S/C40H51N3O8/c1-6-8-19-32(45)41-30(25-49-5)35(28-17-13-10-14-18-28)50-39(48)33-31-20-21-40(51-31)34(33)37(46)43(29(24-44)23-27-15-11-9-12-16-27)36(40)38(47)42(22-7-2)26(3)4/h6-7,9-18,26,29-31,33-36,44H,1-2,8,19-25H2,3-5H3,(H,41,45)/t29-,30+,31-,33+,34+,35+,36-,40+/m1/s1
• InChIKey: SLNSWCCPLFAOSK-ZPDLRSOFSA-N
• XLogP: 3.77
• TPSA: 134.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	701.86
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-3-methoxy-2-(pent-4-enoylamino)-1-phenylpropyl] (1S,2S,5R,6R,7R)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of [(1S,2S)-3-methoxy-2-(pent-4-enoylamino)-1-phenylpropyl] (1S,2S,5R,6R,7R)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23815033) is [(1S,2S)-3-methoxy-2-(pent-4-enoylamino)-1-phenylpropyl] (1S,2S,5R,6R,7R)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for [(1S,2S)-3-methoxy-2-(pent-4-enoylamino)-1-phenylpropyl] (1S,2S,5R,6R,7R)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for [(1S,2S)-3-methoxy-2-(pent-4-enoylamino)-1-phenylpropyl] (1S,2S,5R,6R,7R)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCC(=O)N[C@@H](COC)[C@@H](OC(=O)[C@@H]1[C@H]2C(=O)N([C@@H](CO)Cc3ccccc3)[C@H](C(=O)N(CC=C)C(C)C)[C@]23CC[C@H]1O3)c1ccccc1.

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

The InChIKey is SLNSWCCPLFAOSK-ZPDLRSOFSA-N. The full InChI is InChI=1S/C40H51N3O8/c1-6-8-19-32(45)41-30(25-49-5)35(28-17-13-10-14-18-28)50-39(48)33-31-20-21-40(51-31)34(33)37(46)43(29(24-44)23-27-15-11-9-12-16-27)36(40)38(47)42(22-7-2)26(3)4/h6-7,9-18,26,29-31,33-36,44H,1-2,8,19-25H2,3-5H3,(H,41,45)/t29-,30+,31-,33+,34+,35+,36-,40+/m1/s1.

What are the key properties of [(1S,2S)-3-methoxy-2-(pent-4-enoylamino)-1-phenylpropyl] (1S,2S,5R,6R,7R)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

[(1S,2S)-3-methoxy-2-(pent-4-enoylamino)-1-phenylpropyl] (1S,2S,5R,6R,7R)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 701.86 g/mol, XLogP of 3.77, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S)-3-methoxy-2-(pent-4-enoylamino)-1-phenylpropyl] (1S,2S,5R,6R,7R)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23815033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).