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

C36H42ClN3O8 — CID 23728426

About [(1S,2S)-3-methoxy-2-(pent-4-enoylamino)-1-phenylpropyl] (1S,2S,5R,6R,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-4-oxo-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)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23728426) has the molecular formula C36H42ClN3O8 and a molecular weight of 680.20 g/mol. Its IUPAC name is [(1S,2S)-3-methoxy-2-(pent-4-enoylamino)-1-phenylpropyl] (1S,2S,5R,6R,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-4-oxo-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)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23728426
• Molecular Formula: C36H42ClN3O8
• Molecular Weight: 680.20 g/mol
• Exact Mass: 679.27
• IUPAC Name: [(1S,2S)-3-methoxy-2-(pent-4-enoylamino)-1-phenylpropyl] (1S,2S,5R,6R,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-4-oxo-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(CCO)[C@H](C(=O)N(CC=C)c3ccccc3Cl)[C@]23CC[C@H]1O3)c1ccccc1
• InChI: InChI=1S/C36H42ClN3O8/c1-4-6-16-28(42)38-25(22-46-3)31(23-12-8-7-9-13-23)47-35(45)29-27-17-18-36(48-27)30(29)33(43)40(20-21-41)32(36)34(44)39(19-5-2)26-15-11-10-14-24(26)37/h4-5,7-15,25,27,29-32,41H,1-2,6,16-22H2,3H3,(H,38,42)/t25-,27+,29-,30-,31-,32+,36-/m0/s1
• InChIKey: MTWDGLSAVQBWAL-GHTFNLSHSA-N
• XLogP: 3.61
• TPSA: 134.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.20
LogP ≤ 5	3.61
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)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-4-oxo-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)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23728426) is [(1S,2S)-3-methoxy-2-(pent-4-enoylamino)-1-phenylpropyl] (1S,2S,5R,6R,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-4-oxo-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)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-4-oxo-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)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-4-oxo-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(CCO)[C@H](C(=O)N(CC=C)c3ccccc3Cl)[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)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is MTWDGLSAVQBWAL-GHTFNLSHSA-N. The full InChI is InChI=1S/C36H42ClN3O8/c1-4-6-16-28(42)38-25(22-46-3)31(23-12-8-7-9-13-23)47-35(45)29-27-17-18-36(48-27)30(29)33(43)40(20-21-41)32(36)34(44)39(19-5-2)26-15-11-10-14-24(26)37/h4-5,7-15,25,27,29-32,41H,1-2,6,16-22H2,3H3,(H,38,42)/t25-,27+,29-,30-,31-,32+,36-/m0/s1.

What are the key properties of [(1S,2S)-3-methoxy-2-(pent-4-enoylamino)-1-phenylpropyl] (1S,2S,5R,6R,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-4-oxo-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)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 680.20 g/mol, XLogP of 3.61, 16 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)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23728426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).