[5-[hydroxy-[3-[(3R,6R)-6-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-2,5-dioxopiperidin-3-yl]propyl]amino]-3-methyl-5-oxopentyl] (2S)-2-acetamido-5-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoate

C36H59N5O13 — CID 170989032

About [5-[hydroxy-[3-[(3R,6R)-6-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-2,5-dioxopiperidin-3-yl]propyl]amino]-3-methyl-5-oxopentyl] (2S)-2-acetamido-5-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoate

[5-[hydroxy-[3-[(3R,6R)-6-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-2,5-dioxopiperidin-3-yl]propyl]amino]-3-methyl-5-oxopentyl] (2S)-2-acetamido-5-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoate (PubChem CID 170989032) has the molecular formula C36H59N5O13 and a molecular weight of 769.89 g/mol. Its IUPAC name is [5-[hydroxy-[3-[(3R,6R)-6-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-2,5-dioxopiperidin-3-yl]propyl]amino]-3-methyl-5-oxopentyl] (2S)-2-acetamido-5-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoate.

Molecular Properties

• Compound Name: [5-[hydroxy-[3-[(3R,6R)-6-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-2,5-dioxopiperidin-3-yl]propyl]amino]-3-methyl-5-oxopentyl] (2S)-2-acetamido-5-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoate
• PubChem CID: 170989032
• Molecular Formula: C36H59N5O13
• Molecular Weight: 769.89 g/mol
• Exact Mass: 769.41
• IUPAC Name: [5-[hydroxy-[3-[(3R,6R)-6-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-2,5-dioxopiperidin-3-yl]propyl]amino]-3-methyl-5-oxopentyl] (2S)-2-acetamido-5-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoate
• SMILES: CC(=O)N[C@@H](CCCN(O)C(=O)/C=C(\C)CCO)C(=O)OCCC(C)CC(=O)N(O)CCC[C@@H]1CC(=O)[C@@H](CCCN(O)C(=O)/C=C(\C)CCO)NC1=O
• InChI: InChI=1S/C36H59N5O13/c1-24(11-17-42)20-32(46)40(52)15-6-9-29-31(45)23-28(35(49)38-29)8-5-14-39(51)34(48)22-26(3)13-19-54-36(50)30(37-27(4)44)10-7-16-41(53)33(47)21-25(2)12-18-43/h20-21,26,28-30,42-43,51-53H,5-19,22-23H2,1-4H3,(H,37,44)(H,38,49)/b24-20+,25-21+/t26?,28-,29-,30+/m1/s1
• InChIKey: JIFXWNPHAKHAKA-BIRWMCPCSA-N
• XLogP: 1.18
• TPSA: 263.65 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	769.89
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[hydroxy-[3-[(3R,6R)-6-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-2,5-dioxopiperidin-3-yl]propyl]amino]-3-methyl-5-oxopentyl] (2S)-2-acetamido-5-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoate?

The IUPAC name of [5-[hydroxy-[3-[(3R,6R)-6-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-2,5-dioxopiperidin-3-yl]propyl]amino]-3-methyl-5-oxopentyl] (2S)-2-acetamido-5-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoate (CID 170989032) is [5-[hydroxy-[3-[(3R,6R)-6-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-2,5-dioxopiperidin-3-yl]propyl]amino]-3-methyl-5-oxopentyl] (2S)-2-acetamido-5-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoate.

What is the SMILES notation for [5-[hydroxy-[3-[(3R,6R)-6-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-2,5-dioxopiperidin-3-yl]propyl]amino]-3-methyl-5-oxopentyl] (2S)-2-acetamido-5-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoate?

The canonical SMILES for [5-[hydroxy-[3-[(3R,6R)-6-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-2,5-dioxopiperidin-3-yl]propyl]amino]-3-methyl-5-oxopentyl] (2S)-2-acetamido-5-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoate is CC(=O)N[C@@H](CCCN(O)C(=O)/C=C(\C)CCO)C(=O)OCCC(C)CC(=O)N(O)CCC[C@@H]1CC(=O)[C@@H](CCCN(O)C(=O)/C=C(\C)CCO)NC1=O.

What is the InChIKey of [5-[hydroxy-[3-[(3R,6R)-6-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-2,5-dioxopiperidin-3-yl]propyl]amino]-3-methyl-5-oxopentyl] (2S)-2-acetamido-5-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoate?

The InChIKey is JIFXWNPHAKHAKA-BIRWMCPCSA-N. The full InChI is InChI=1S/C36H59N5O13/c1-24(11-17-42)20-32(46)40(52)15-6-9-29-31(45)23-28(35(49)38-29)8-5-14-39(51)34(48)22-26(3)13-19-54-36(50)30(37-27(4)44)10-7-16-41(53)33(47)21-25(2)12-18-43/h20-21,26,28-30,42-43,51-53H,5-19,22-23H2,1-4H3,(H,37,44)(H,38,49)/b24-20+,25-21+/t26?,28-,29-,30+/m1/s1.

What are the key properties of [5-[hydroxy-[3-[(3R,6R)-6-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-2,5-dioxopiperidin-3-yl]propyl]amino]-3-methyl-5-oxopentyl] (2S)-2-acetamido-5-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoate?

[5-[hydroxy-[3-[(3R,6R)-6-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-2,5-dioxopiperidin-3-yl]propyl]amino]-3-methyl-5-oxopentyl] (2S)-2-acetamido-5-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoate has a molecular weight of 769.89 g/mol, XLogP of 1.18, 25 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[hydroxy-[3-[(3R,6R)-6-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-2,5-dioxopiperidin-3-yl]propyl]amino]-3-methyl-5-oxopentyl] (2S)-2-acetamido-5-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoate is sourced from PubChem (CID 170989032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).