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

C41H52ClN3O8 — CID 23871410

About [(1R,2R)-3-methoxy-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7S)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

[(1R,2R)-3-methoxy-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7S)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23871410) has the molecular formula C41H52ClN3O8 and a molecular weight of 750.33 g/mol. Its IUPAC name is [(1R,2R)-3-methoxy-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7S)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: [(1R,2R)-3-methoxy-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7S)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23871410
• Molecular Formula: C41H52ClN3O8
• Molecular Weight: 750.33 g/mol
• Exact Mass: 749.34
• IUPAC Name: [(1R,2R)-3-methoxy-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7S)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-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]2CC[C@]3(O2)[C@H](C(=O)N(CC=C)c2c(C)cccc2Cl)N([C@@H](CO)[C@@H](C)CC)C(=O)[C@@H]13)c1ccccc1
• InChI: InChI=1S/C41H52ClN3O8/c1-7-10-19-32(47)43-29(24-51-6)36(27-16-12-11-13-17-27)52-40(50)33-31-20-21-41(53-31)34(33)38(48)45(30(23-46)25(4)9-3)37(41)39(49)44(22-8-2)35-26(5)15-14-18-28(35)42/h7-8,11-18,25,29-31,33-34,36-37,46H,1-2,9-10,19-24H2,3-6H3,(H,43,47)/t25-,29+,30-,31-,33+,34+,36+,37-,41+/m0/s1
• InChIKey: FTUBSUCCPLXVMK-PRXJIUHESA-N
• XLogP: 5.33
• TPSA: 134.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.33
LogP ≤ 5	5.33
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 [(1R,2R)-3-methoxy-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7S)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of [(1R,2R)-3-methoxy-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7S)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23871410) is [(1R,2R)-3-methoxy-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7S)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

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

The canonical SMILES for [(1R,2R)-3-methoxy-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7S)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-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]2CC[C@]3(O2)[C@H](C(=O)N(CC=C)c2c(C)cccc2Cl)N([C@@H](CO)[C@@H](C)CC)C(=O)[C@@H]13)c1ccccc1.

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

The InChIKey is FTUBSUCCPLXVMK-PRXJIUHESA-N. The full InChI is InChI=1S/C41H52ClN3O8/c1-7-10-19-32(47)43-29(24-51-6)36(27-16-12-11-13-17-27)52-40(50)33-31-20-21-41(53-31)34(33)38(48)45(30(23-46)25(4)9-3)37(41)39(49)44(22-8-2)35-26(5)15-14-18-28(35)42/h7-8,11-18,25,29-31,33-34,36-37,46H,1-2,9-10,19-24H2,3-6H3,(H,43,47)/t25-,29+,30-,31-,33+,34+,36+,37-,41+/m0/s1.

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

[(1R,2R)-3-methoxy-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7S)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 750.33 g/mol, XLogP of 5.33, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R)-3-methoxy-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7S)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23871410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).