[5-[hydroxy-[3-[(2R,5R)-5-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]amino]-5-oxopent-3-enyl] (2S)-2-acetamido-5-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoate

C34H54N6O13 — CID 25090052

IUPAC[5-[hydroxy-[3-[(2R,5R)-5-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]amino]-5-oxopent-3-enyl] (2S)-2-acetamido-5-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoate
SMILESCC(=O)N[C@@H](CCCN(O)C(=O)/C=C(\C)CCO)C(=O)OCCC=CC(=O)N(O)CCC[C@H]1NC(=O)[C@@H](CCCN(O)C(=O)/C=C(\C)CCO)NC1=O
InChIInChI=1S/C34H54N6O13/c1-23(13-18-41)21-30(45)39(51)16-7-10-27-33(48)36-26(32(47)37-27)9-6-15-38(50)29(44)12-4-5-20-53-34(49)28(35-25(3)43)11-8-17-40(52)31(46)22-24(2)14-19-42/h4,12,21-22,26-28,41-42,50-52H,5-11,13-20H2,1-3H3,(H,35,43)(H,36,48)(H,37,47)/b12-4?,23-21+,24-22+/t26-,27-,28+/m1/s1
InChIKeyWQMNQASEDGDJLT-NNXIVMAISA-N
MW754.83 g/mol
LogP-0.38
Rot. Bonds24

About [5-[hydroxy-[3-[(2R,5R)-5-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]amino]-5-oxopent-3-enyl] (2S)-2-acetamido-5-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoate

[5-[hydroxy-[3-[(2R,5R)-5-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]amino]-5-oxopent-3-enyl] (2S)-2-acetamido-5-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoate (PubChem CID 25090052) has the molecular formula C34H54N6O13 and a molecular weight of 754.83 g/mol. Its IUPAC name is [5-[hydroxy-[3-[(2R,5R)-5-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]amino]-5-oxopent-3-enyl] (2S)-2-acetamido-5-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoate.

Molecular Properties

Compound Name[5-[hydroxy-[3-[(2R,5R)-5-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]amino]-5-oxopent-3-enyl] (2S)-2-acetamido-5-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoate
PubChem CID25090052
Molecular FormulaC34H54N6O13
Molecular Weight754.83 g/mol
Exact Mass754.37
IUPAC Name[5-[hydroxy-[3-[(2R,5R)-5-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]amino]-5-oxopent-3-enyl] (2S)-2-acetamido-5-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoate
SMILESCC(=O)N[C@@H](CCCN(O)C(=O)/C=C(\C)CCO)C(=O)OCCC=CC(=O)N(O)CCC[C@H]1NC(=O)[C@@H](CCCN(O)C(=O)/C=C(\C)CCO)NC1=O
InChIInChI=1S/C34H54N6O13/c1-23(13-18-41)21-30(45)39(51)16-7-10-27-33(48)36-26(32(47)37-27)9-6-15-38(50)29(44)12-4-5-20-53-34(49)28(35-25(3)43)11-8-17-40(52)31(46)22-24(2)14-19-42/h4,12,21-22,26-28,41-42,50-52H,5-11,13-20H2,1-3H3,(H,35,43)(H,36,48)(H,37,47)/b12-4?,23-21+,24-22+/t26-,27-,28+/m1/s1
InChIKeyWQMNQASEDGDJLT-NNXIVMAISA-N
XLogP-0.38
TPSA275.68 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500754.83
LogP ≤ 5-0.38
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[hydroxy-[3-[(2R,5R)-5-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]amino]-5-oxopent-3-enyl] (2S)-2-acetamido-5-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoate?
The IUPAC name of [5-[hydroxy-[3-[(2R,5R)-5-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]amino]-5-oxopent-3-enyl] (2S)-2-acetamido-5-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoate (CID 25090052) is [5-[hydroxy-[3-[(2R,5R)-5-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]amino]-5-oxopent-3-enyl] (2S)-2-acetamido-5-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoate.
What is the SMILES notation for [5-[hydroxy-[3-[(2R,5R)-5-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]amino]-5-oxopent-3-enyl] (2S)-2-acetamido-5-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoate?
The canonical SMILES for [5-[hydroxy-[3-[(2R,5R)-5-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]amino]-5-oxopent-3-enyl] (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=CC(=O)N(O)CCC[C@H]1NC(=O)[C@@H](CCCN(O)C(=O)/C=C(\C)CCO)NC1=O.
What is the InChIKey of [5-[hydroxy-[3-[(2R,5R)-5-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]amino]-5-oxopent-3-enyl] (2S)-2-acetamido-5-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoate?
The InChIKey is WQMNQASEDGDJLT-NNXIVMAISA-N. The full InChI is InChI=1S/C34H54N6O13/c1-23(13-18-41)21-30(45)39(51)16-7-10-27-33(48)36-26(32(47)37-27)9-6-15-38(50)29(44)12-4-5-20-53-34(49)28(35-25(3)43)11-8-17-40(52)31(46)22-24(2)14-19-42/h4,12,21-22,26-28,41-42,50-52H,5-11,13-20H2,1-3H3,(H,35,43)(H,36,48)(H,37,47)/b12-4?,23-21+,24-22+/t26-,27-,28+/m1/s1.
What are the key properties of [5-[hydroxy-[3-[(2R,5R)-5-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]amino]-5-oxopent-3-enyl] (2S)-2-acetamido-5-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoate?
[5-[hydroxy-[3-[(2R,5R)-5-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]amino]-5-oxopent-3-enyl] (2S)-2-acetamido-5-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoate has a molecular weight of 754.83 g/mol, XLogP of -0.38, 24 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[hydroxy-[3-[(2R,5R)-5-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]amino]-5-oxopent-3-enyl] (2S)-2-acetamido-5-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoate is sourced from PubChem (CID 25090052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).