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

C36H49N3O8 — CID 23756718

About [(1S,2S)-3-methoxy-2-(pent-4-enoylamino)-1-phenylpropyl] (1S,2S,5R,6R,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-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-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23756718) has the molecular formula C36H49N3O8 and a molecular weight of 651.80 g/mol. Its IUPAC name is [(1S,2S)-3-methoxy-2-(pent-4-enoylamino)-1-phenylpropyl] (1S,2S,5R,6R,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-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-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23756718
• Molecular Formula: C36H49N3O8
• Molecular Weight: 651.80 g/mol
• Exact Mass: 651.35
• IUPAC Name: [(1S,2S)-3-methoxy-2-(pent-4-enoylamino)-1-phenylpropyl] (1S,2S,5R,6R,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-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)C3CCCCC3)[C@]23CC[C@H]1O3)c1ccccc1
• InChI: InChI=1S/C36H49N3O8/c1-4-6-17-28(41)37-26(23-45-3)31(24-13-9-7-10-14-24)46-35(44)29-27-18-19-36(47-27)30(29)33(42)39(21-22-40)32(36)34(43)38(20-5-2)25-15-11-8-12-16-25/h4-5,7,9-10,13-14,25-27,29-32,40H,1-2,6,8,11-12,15-23H2,3H3,(H,37,41)/t26-,27+,29-,30-,31-,32+,36-/m0/s1
• InChIKey: JCCGYJFYMKXVMN-BTPFPQLUSA-N
• XLogP: 3.08
• TPSA: 134.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.80
LogP ≤ 5	3.08
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-[cyclohexyl(prop-2-enyl)carbamoyl]-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-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23756718) is [(1S,2S)-3-methoxy-2-(pent-4-enoylamino)-1-phenylpropyl] (1S,2S,5R,6R,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-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-[cyclohexyl(prop-2-enyl)carbamoyl]-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-[cyclohexyl(prop-2-enyl)carbamoyl]-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)C3CCCCC3)[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-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is JCCGYJFYMKXVMN-BTPFPQLUSA-N. The full InChI is InChI=1S/C36H49N3O8/c1-4-6-17-28(41)37-26(23-45-3)31(24-13-9-7-10-14-24)46-35(44)29-27-18-19-36(47-27)30(29)33(42)39(21-22-40)32(36)34(43)38(20-5-2)25-15-11-8-12-16-25/h4-5,7,9-10,13-14,25-27,29-32,40H,1-2,6,8,11-12,15-23H2,3H3,(H,37,41)/t26-,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-[cyclohexyl(prop-2-enyl)carbamoyl]-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-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 651.80 g/mol, XLogP of 3.08, 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-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23756718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).