[(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1R,2R,5S,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C36H51N3O7 — CID 23899314

About [(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1R,2R,5S,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

[(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1R,2R,5S,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23899314) has the molecular formula C36H51N3O7 and a molecular weight of 637.82 g/mol. Its IUPAC name is [(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1R,2R,5S,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-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] (1R,2R,5S,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23899314
• Molecular Formula: C36H51N3O7
• Molecular Weight: 637.82 g/mol
• Exact Mass: 637.37
• IUPAC Name: [(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1R,2R,5S,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-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]2CC[C@]3(O2)[C@H](C(=O)N(CC=C)CCCCC)N([C@H](C)CO)C(=O)[C@@H]13)c1ccccc1
• InChI: InChI=1S/C36H51N3O7/c1-7-10-15-22-38(21-9-3)34(43)32-36-20-19-27(46-36)29(30(36)33(42)39(32)24(4)23-40)35(44)45-31(26-16-13-12-14-17-26)25(5)37(6)28(41)18-11-8-2/h8-9,12-14,16-17,24-25,27,29-32,40H,2-3,7,10-11,15,18-23H2,1,4-6H3/t24-,25+,27+,29-,30-,31-,32+,36-/m1/s1
• InChIKey: UENFPQFKFRXOOJ-VLUUUEDKSA-N
• XLogP: 4.04
• TPSA: 116.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.82
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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] (1R,2R,5S,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-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] (1R,2R,5S,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23899314) is [(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1R,2R,5S,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-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] (1R,2R,5S,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-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] (1R,2R,5S,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-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]2CC[C@]3(O2)[C@H](C(=O)N(CC=C)CCCCC)N([C@H](C)CO)C(=O)[C@@H]13)c1ccccc1.

What is the InChIKey of [(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1R,2R,5S,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is UENFPQFKFRXOOJ-VLUUUEDKSA-N. The full InChI is InChI=1S/C36H51N3O7/c1-7-10-15-22-38(21-9-3)34(43)32-36-20-19-27(46-36)29(30(36)33(42)39(32)24(4)23-40)35(44)45-31(26-16-13-12-14-17-26)25(5)37(6)28(41)18-11-8-2/h8-9,12-14,16-17,24-25,27,29-32,40H,2-3,7,10-11,15,18-23H2,1,4-6H3/t24-,25+,27+,29-,30-,31-,32+,36-/m1/s1.

What are the key properties of [(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1R,2R,5S,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

[(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1R,2R,5S,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 637.82 g/mol, XLogP of 4.04, 17 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] (1R,2R,5S,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23899314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).