[(Z)-5-[3-[5-[3-[acetyl(oxido)amino]propyl]-3,6-dioxopiperazin-2-yl]propyl-oxidoamino]-3-methyl-5-oxopent-3-enyl] 2-(dimethylamino)-5-[[(E)-5-hydroxy-3-methylpent-2-enoyl]-oxidoamino]pentanoate

C31H49N6O11-3 — CID 6912392

IUPAC[(Z)-5-[3-[5-[3-[acetyl(oxido)amino]propyl]-3,6-dioxopiperazin-2-yl]propyl-oxidoamino]-3-methyl-5-oxopent-3-enyl] 2-(dimethylamino)-5-[[(E)-5-hydroxy-3-methylpent-2-enoyl]-oxidoamino]pentanoate
SMILESCC(=O)N([O-])CCCC1NC(=O)C(CCCN([O-])C(=O)/C=C(/C)CCOC(=O)C(CCCN([O-])C(=O)/C=C(\C)CCO)N(C)C)NC1=O
InChIInChI=1S/C31H49N6O11/c1-21(12-17-38)19-27(40)37(47)16-8-11-26(34(4)5)31(44)48-18-13-22(2)20-28(41)36(46)15-7-10-25-30(43)32-24(29(42)33-25)9-6-14-35(45)23(3)39/h19-20,24-26,38H,6-18H2,1-5H3,(H,32,43)(H,33,42)/q-3/b21-19+,22-20-
InChIKeyCRHVHLBORRFZKU-FHGBILNFSA-N
MW681.76 g/mol
LogP0.45
Rot. Bonds21

About [(Z)-5-[3-[5-[3-[acetyl(oxido)amino]propyl]-3,6-dioxopiperazin-2-yl]propyl-oxidoamino]-3-methyl-5-oxopent-3-enyl] 2-(dimethylamino)-5-[[(E)-5-hydroxy-3-methylpent-2-enoyl]-oxidoamino]pentanoate

[(Z)-5-[3-[5-[3-[acetyl(oxido)amino]propyl]-3,6-dioxopiperazin-2-yl]propyl-oxidoamino]-3-methyl-5-oxopent-3-enyl] 2-(dimethylamino)-5-[[(E)-5-hydroxy-3-methylpent-2-enoyl]-oxidoamino]pentanoate (PubChem CID 6912392) has the molecular formula C31H49N6O11-3 and a molecular weight of 681.76 g/mol. Its IUPAC name is [(Z)-5-[3-[5-[3-[acetyl(oxido)amino]propyl]-3,6-dioxopiperazin-2-yl]propyl-oxidoamino]-3-methyl-5-oxopent-3-enyl] 2-(dimethylamino)-5-[[(E)-5-hydroxy-3-methylpent-2-enoyl]-oxidoamino]pentanoate.

Molecular Properties

Compound Name[(Z)-5-[3-[5-[3-[acetyl(oxido)amino]propyl]-3,6-dioxopiperazin-2-yl]propyl-oxidoamino]-3-methyl-5-oxopent-3-enyl] 2-(dimethylamino)-5-[[(E)-5-hydroxy-3-methylpent-2-enoyl]-oxidoamino]pentanoate
PubChem CID6912392
Molecular FormulaC31H49N6O11-3
Molecular Weight681.76 g/mol
Exact Mass681.35
IUPAC Name[(Z)-5-[3-[5-[3-[acetyl(oxido)amino]propyl]-3,6-dioxopiperazin-2-yl]propyl-oxidoamino]-3-methyl-5-oxopent-3-enyl] 2-(dimethylamino)-5-[[(E)-5-hydroxy-3-methylpent-2-enoyl]-oxidoamino]pentanoate
SMILESCC(=O)N([O-])CCCC1NC(=O)C(CCCN([O-])C(=O)/C=C(/C)CCOC(=O)C(CCCN([O-])C(=O)/C=C(\C)CCO)N(C)C)NC1=O
InChIInChI=1S/C31H49N6O11/c1-21(12-17-38)19-27(40)37(47)16-8-11-26(34(4)5)31(44)48-18-13-22(2)20-28(41)36(46)15-7-10-25-30(43)32-24(29(42)33-25)9-6-14-35(45)23(3)39/h19-20,24-26,38H,6-18H2,1-5H3,(H,32,43)(H,33,42)/q-3/b21-19+,22-20-
InChIKeyCRHVHLBORRFZKU-FHGBILNFSA-N
XLogP0.45
TPSA238.08 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.76
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'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 [(Z)-5-[3-[5-[3-[acetyl(oxido)amino]propyl]-3,6-dioxopiperazin-2-yl]propyl-oxidoamino]-3-methyl-5-oxopent-3-enyl] 2-(dimethylamino)-5-[[(E)-5-hydroxy-3-methylpent-2-enoyl]-oxidoamino]pentanoate?
The IUPAC name of [(Z)-5-[3-[5-[3-[acetyl(oxido)amino]propyl]-3,6-dioxopiperazin-2-yl]propyl-oxidoamino]-3-methyl-5-oxopent-3-enyl] 2-(dimethylamino)-5-[[(E)-5-hydroxy-3-methylpent-2-enoyl]-oxidoamino]pentanoate (CID 6912392) is [(Z)-5-[3-[5-[3-[acetyl(oxido)amino]propyl]-3,6-dioxopiperazin-2-yl]propyl-oxidoamino]-3-methyl-5-oxopent-3-enyl] 2-(dimethylamino)-5-[[(E)-5-hydroxy-3-methylpent-2-enoyl]-oxidoamino]pentanoate.
What is the SMILES notation for [(Z)-5-[3-[5-[3-[acetyl(oxido)amino]propyl]-3,6-dioxopiperazin-2-yl]propyl-oxidoamino]-3-methyl-5-oxopent-3-enyl] 2-(dimethylamino)-5-[[(E)-5-hydroxy-3-methylpent-2-enoyl]-oxidoamino]pentanoate?
The canonical SMILES for [(Z)-5-[3-[5-[3-[acetyl(oxido)amino]propyl]-3,6-dioxopiperazin-2-yl]propyl-oxidoamino]-3-methyl-5-oxopent-3-enyl] 2-(dimethylamino)-5-[[(E)-5-hydroxy-3-methylpent-2-enoyl]-oxidoamino]pentanoate is CC(=O)N([O-])CCCC1NC(=O)C(CCCN([O-])C(=O)/C=C(/C)CCOC(=O)C(CCCN([O-])C(=O)/C=C(\C)CCO)N(C)C)NC1=O.
What is the InChIKey of [(Z)-5-[3-[5-[3-[acetyl(oxido)amino]propyl]-3,6-dioxopiperazin-2-yl]propyl-oxidoamino]-3-methyl-5-oxopent-3-enyl] 2-(dimethylamino)-5-[[(E)-5-hydroxy-3-methylpent-2-enoyl]-oxidoamino]pentanoate?
The InChIKey is CRHVHLBORRFZKU-FHGBILNFSA-N. The full InChI is InChI=1S/C31H49N6O11/c1-21(12-17-38)19-27(40)37(47)16-8-11-26(34(4)5)31(44)48-18-13-22(2)20-28(41)36(46)15-7-10-25-30(43)32-24(29(42)33-25)9-6-14-35(45)23(3)39/h19-20,24-26,38H,6-18H2,1-5H3,(H,32,43)(H,33,42)/q-3/b21-19+,22-20-.
What are the key properties of [(Z)-5-[3-[5-[3-[acetyl(oxido)amino]propyl]-3,6-dioxopiperazin-2-yl]propyl-oxidoamino]-3-methyl-5-oxopent-3-enyl] 2-(dimethylamino)-5-[[(E)-5-hydroxy-3-methylpent-2-enoyl]-oxidoamino]pentanoate?
[(Z)-5-[3-[5-[3-[acetyl(oxido)amino]propyl]-3,6-dioxopiperazin-2-yl]propyl-oxidoamino]-3-methyl-5-oxopent-3-enyl] 2-(dimethylamino)-5-[[(E)-5-hydroxy-3-methylpent-2-enoyl]-oxidoamino]pentanoate has a molecular weight of 681.76 g/mol, XLogP of 0.45, 21 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-5-[3-[5-[3-[acetyl(oxido)amino]propyl]-3,6-dioxopiperazin-2-yl]propyl-oxidoamino]-3-methyl-5-oxopent-3-enyl] 2-(dimethylamino)-5-[[(E)-5-hydroxy-3-methylpent-2-enoyl]-oxidoamino]pentanoate is sourced from PubChem (CID 6912392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).