[(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7R)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C44H51N3O7 — CID 23983614

About [(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7R)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

[(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7R)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23983614) has the molecular formula C44H51N3O7 and a molecular weight of 733.91 g/mol. Its IUPAC name is [(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7R)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: [(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7R)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23983614
• Molecular Formula: C44H51N3O7
• Molecular Weight: 733.91 g/mol
• Exact Mass: 733.37
• IUPAC Name: [(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7R)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCCC(=O)N(C)[C@@H](C)[C@@H](OC(=O)[C@@H]1[C@H]2C(=O)N([C@H](CO)c3ccccc3)[C@H](C(=O)N(CC=C)c3cc(C)ccc3C)[C@]23CC[C@H]1O3)c1ccccc1
• InChI: InChI=1S/C44H51N3O7/c1-7-9-20-36(49)45(6)30(5)39(32-18-14-11-15-19-32)53-43(52)37-35-23-24-44(54-35)38(37)41(50)47(34(27-48)31-16-12-10-13-17-31)40(44)42(51)46(25-8-2)33-26-28(3)21-22-29(33)4/h7-8,10-19,21-22,26,30,34-35,37-40,48H,1-2,9,20,23-25,27H2,3-6H3/t30-,34+,35+,37-,38-,39+,40+,44-/m0/s1
• InChIKey: DYUPOVNCRXVUCI-XMBIVQPOSA-N
• XLogP: 6.03
• TPSA: 116.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.91
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
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 [(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7R)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of [(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7R)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23983614) is [(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7R)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for [(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7R)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for [(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7R)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCC(=O)N(C)[C@@H](C)[C@@H](OC(=O)[C@@H]1[C@H]2C(=O)N([C@H](CO)c3ccccc3)[C@H](C(=O)N(CC=C)c3cc(C)ccc3C)[C@]23CC[C@H]1O3)c1ccccc1.

What is the InChIKey of [(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7R)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is DYUPOVNCRXVUCI-XMBIVQPOSA-N. The full InChI is InChI=1S/C44H51N3O7/c1-7-9-20-36(49)45(6)30(5)39(32-18-14-11-15-19-32)53-43(52)37-35-23-24-44(54-35)38(37)41(50)47(34(27-48)31-16-12-10-13-17-31)40(44)42(51)46(25-8-2)33-26-28(3)21-22-29(33)4/h7-8,10-19,21-22,26,30,34-35,37-40,48H,1-2,9,20,23-25,27H2,3-6H3/t30-,34+,35+,37-,38-,39+,40+,44-/m0/s1.

What are the key properties of [(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7R)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

[(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7R)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 733.91 g/mol, XLogP of 6.03, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7R)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23983614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).