[(2S)-2-[[(1S,2S,5R,6R,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-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

C42H55N3O7 — CID 23899921

About [(2S)-2-[[(1S,2S,5R,6R,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-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

[(2S)-2-[[(1S,2S,5R,6R,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-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 23899921) has the molecular formula C42H55N3O7 and a molecular weight of 713.92 g/mol. Its IUPAC name is [(2S)-2-[[(1S,2S,5R,6R,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-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: [(2S)-2-[[(1S,2S,5R,6R,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-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: 23899921
• Molecular Formula: C42H55N3O7
• Molecular Weight: 713.92 g/mol
• Exact Mass: 713.40
• IUPAC Name: [(2S)-2-[[(1S,2S,5R,6R,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-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]2C(=O)N([C@H](CO)c3ccccc3)[C@H](C(=O)N(CC=C)C(C)(C)CC(C)(C)C)[C@]23CC[C@H]1O3)c1ccccc1
• InChI: InChI=1S/C42H55N3O7/c1-8-10-21-33(47)51-26-30(28-17-13-11-14-18-28)43-37(48)34-32-22-23-42(52-32)35(34)38(49)45(31(25-46)29-19-15-12-16-20-29)36(42)39(50)44(24-9-2)41(6,7)27-40(3,4)5/h8-9,11-20,30-32,34-36,46H,1-2,10,21-27H2,3-7H3,(H,43,48)/t30-,31-,32-,34+,35+,36-,42+/m1/s1
• InChIKey: AIIGINRODIMOHX-LDWUCZHQSA-N
• XLogP: 5.69
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.92
LogP ≤ 5	5.69
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 [(2S)-2-[[(1S,2S,5R,6R,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-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 [(2S)-2-[[(1S,2S,5R,6R,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-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 23899921) is [(2S)-2-[[(1S,2S,5R,6R,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-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 [(2S)-2-[[(1S,2S,5R,6R,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-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 [(2S)-2-[[(1S,2S,5R,6R,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-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]2C(=O)N([C@H](CO)c3ccccc3)[C@H](C(=O)N(CC=C)C(C)(C)CC(C)(C)C)[C@]23CC[C@H]1O3)c1ccccc1.

What is the InChIKey of [(2S)-2-[[(1S,2S,5R,6R,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-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 AIIGINRODIMOHX-LDWUCZHQSA-N. The full InChI is InChI=1S/C42H55N3O7/c1-8-10-21-33(47)51-26-30(28-17-13-11-14-18-28)43-37(48)34-32-22-23-42(52-32)35(34)38(49)45(31(25-46)29-19-15-12-16-20-29)36(42)39(50)44(24-9-2)41(6,7)27-40(3,4)5/h8-9,11-20,30-32,34-36,46H,1-2,10,21-27H2,3-7H3,(H,43,48)/t30-,31-,32-,34+,35+,36-,42+/m1/s1.

What are the key properties of [(2S)-2-[[(1S,2S,5R,6R,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-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?

[(2S)-2-[[(1S,2S,5R,6R,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-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 713.92 g/mol, XLogP of 5.69, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[(1S,2S,5R,6R,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-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 23899921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).