(2S)-2-[(E)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4-hydroxy-7-[2-oxo-2-(propylamino)ethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl]piperidine-1-carboxylic acid

C35H55N3O8 — CID 118675331

About (2S)-2-[(E)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4-hydroxy-7-[2-oxo-2-(propylamino)ethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl]piperidine-1-carboxylic acid

(2S)-2-[(E)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4-hydroxy-7-[2-oxo-2-(propylamino)ethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl]piperidine-1-carboxylic acid (PubChem CID 118675331) has the molecular formula C35H55N3O8 and a molecular weight of 645.84 g/mol. Its IUPAC name is (2S)-2-[(E)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4-hydroxy-7-[2-oxo-2-(propylamino)ethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-2-[(E)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4-hydroxy-7-[2-oxo-2-(propylamino)ethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl]piperidine-1-carboxylic acid
• PubChem CID: 118675331
• Molecular Formula: C35H55N3O8
• Molecular Weight: 645.84 g/mol
• Exact Mass: 645.40
• IUPAC Name: (2S)-2-[(E)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4-hydroxy-7-[2-oxo-2-(propylamino)ethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl]piperidine-1-carboxylic acid
• SMILES: CCCNC(=O)C[C@@H]1C[C@@]2(CO2)[C@H](O)[C@@H](/C=C/C(C)=C/C[C@@H]2O[C@H](C)[C@H](NC(=O)/C=C/C(C)[C@@H]3CCCCN3C(=O)O)C[C@@H]2C)O1
• InChI: InChI=1S/C35H55N3O8/c1-6-16-36-32(40)19-26-20-35(21-44-35)33(41)30(46-26)14-11-22(2)10-13-29-24(4)18-27(25(5)45-29)37-31(39)15-12-23(3)28-9-7-8-17-38(28)34(42)43/h10-12,14-15,23-30,33,41H,6-9,13,16-21H2,1-5H3,(H,36,40)(H,37,39)(H,42,43)/b14-11+,15-12+,22-10+/t23?,24-,25+,26+,27+,28-,29-,30+,33+,35+/m0/s1
• InChIKey: YQPYEBMOVRGWNH-PXZCDORFSA-N
• XLogP: 4.11
• TPSA: 149.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.84
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(E)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4-hydroxy-7-[2-oxo-2-(propylamino)ethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl]piperidine-1-carboxylic acid?

The IUPAC name of (2S)-2-[(E)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4-hydroxy-7-[2-oxo-2-(propylamino)ethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl]piperidine-1-carboxylic acid (CID 118675331) is (2S)-2-[(E)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4-hydroxy-7-[2-oxo-2-(propylamino)ethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl]piperidine-1-carboxylic acid.

What is the SMILES notation for (2S)-2-[(E)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4-hydroxy-7-[2-oxo-2-(propylamino)ethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl]piperidine-1-carboxylic acid?

The canonical SMILES for (2S)-2-[(E)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4-hydroxy-7-[2-oxo-2-(propylamino)ethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl]piperidine-1-carboxylic acid is CCCNC(=O)C[C@@H]1C[C@@]2(CO2)[C@H](O)[C@@H](/C=C/C(C)=C/C[C@@H]2O[C@H](C)[C@H](NC(=O)/C=C/C(C)[C@@H]3CCCCN3C(=O)O)C[C@@H]2C)O1.

What is the InChIKey of (2S)-2-[(E)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4-hydroxy-7-[2-oxo-2-(propylamino)ethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl]piperidine-1-carboxylic acid?

The InChIKey is YQPYEBMOVRGWNH-PXZCDORFSA-N. The full InChI is InChI=1S/C35H55N3O8/c1-6-16-36-32(40)19-26-20-35(21-44-35)33(41)30(46-26)14-11-22(2)10-13-29-24(4)18-27(25(5)45-29)37-31(39)15-12-23(3)28-9-7-8-17-38(28)34(42)43/h10-12,14-15,23-30,33,41H,6-9,13,16-21H2,1-5H3,(H,36,40)(H,37,39)(H,42,43)/b14-11+,15-12+,22-10+/t23?,24-,25+,26+,27+,28-,29-,30+,33+,35+/m0/s1.

What are the key properties of (2S)-2-[(E)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4-hydroxy-7-[2-oxo-2-(propylamino)ethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl]piperidine-1-carboxylic acid?

(2S)-2-[(E)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4-hydroxy-7-[2-oxo-2-(propylamino)ethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl]piperidine-1-carboxylic acid has a molecular weight of 645.84 g/mol, XLogP of 4.11, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(E)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4-hydroxy-7-[2-oxo-2-(propylamino)ethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 118675331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).