[(2R)-2-[[(1R,2R,5S,6S,7S)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate

C43H57N3O7 — CID 23756486

About [(2R)-2-[[(1R,2R,5S,6S,7S)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate

[(2R)-2-[[(1R,2R,5S,6S,7S)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate (PubChem CID 23756486) has the molecular formula C43H57N3O7 and a molecular weight of 727.94 g/mol. Its IUPAC name is [(2R)-2-[[(1R,2R,5S,6S,7S)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate.

Molecular Properties

• Compound Name: [(2R)-2-[[(1R,2R,5S,6S,7S)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate
• PubChem CID: 23756486
• Molecular Formula: C43H57N3O7
• Molecular Weight: 727.94 g/mol
• Exact Mass: 727.42
• IUPAC Name: [(2R)-2-[[(1R,2R,5S,6S,7S)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate
• SMILES: C=CCCC(=O)OC[C@H](NC(=O)[C@@H]1[C@@H]2CC[C@]3(O2)[C@H](C(=O)N(CC=C)C(C)(C)CC(C)(C)C)N([C@@H](CO)Cc2ccccc2)C(=O)[C@@H]13)c1ccccc1
• InChI: InChI=1S/C43H57N3O7/c1-8-10-21-34(48)52-27-32(30-19-15-12-16-20-30)44-38(49)35-33-22-23-43(53-33)36(35)39(50)46(31(26-47)25-29-17-13-11-14-18-29)37(43)40(51)45(24-9-2)42(6,7)28-41(3,4)5/h8-9,11-20,31-33,35-37,47H,1-2,10,21-28H2,3-7H3,(H,44,49)/t31-,32+,33+,35-,36-,37+,43-/m1/s1
• InChIKey: CDLFXRQMEJWHQH-WYSOWSCVSA-N
• XLogP: 5.56
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.94
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[[(1R,2R,5S,6S,7S)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate?

The IUPAC name of [(2R)-2-[[(1R,2R,5S,6S,7S)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate (CID 23756486) is [(2R)-2-[[(1R,2R,5S,6S,7S)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate.

What is the SMILES notation for [(2R)-2-[[(1R,2R,5S,6S,7S)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate?

The canonical SMILES for [(2R)-2-[[(1R,2R,5S,6S,7S)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate is C=CCCC(=O)OC[C@H](NC(=O)[C@@H]1[C@@H]2CC[C@]3(O2)[C@H](C(=O)N(CC=C)C(C)(C)CC(C)(C)C)N([C@@H](CO)Cc2ccccc2)C(=O)[C@@H]13)c1ccccc1.

What is the InChIKey of [(2R)-2-[[(1R,2R,5S,6S,7S)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate?

The InChIKey is CDLFXRQMEJWHQH-WYSOWSCVSA-N. The full InChI is InChI=1S/C43H57N3O7/c1-8-10-21-34(48)52-27-32(30-19-15-12-16-20-30)44-38(49)35-33-22-23-43(53-33)36(35)39(50)46(31(26-47)25-29-17-13-11-14-18-29)37(43)40(51)45(24-9-2)42(6,7)28-41(3,4)5/h8-9,11-20,31-33,35-37,47H,1-2,10,21-28H2,3-7H3,(H,44,49)/t31-,32+,33+,35-,36-,37+,43-/m1/s1.

What are the key properties of [(2R)-2-[[(1R,2R,5S,6S,7S)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate?

[(2R)-2-[[(1R,2R,5S,6S,7S)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate has a molecular weight of 727.94 g/mol, XLogP of 5.56, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[[(1R,2R,5S,6S,7S)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate is sourced from PubChem (CID 23756486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).