N-(1-hydroxy-2,4-dioxohexan-3-yl)-N-methyl-4-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]benzamide;methyl 2-[methyl-[4-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]benzoyl]amino]-3-oxopentanoate

C54H60N4O10 — CID 161284914

IUPACN-(1-hydroxy-2,4-dioxohexan-3-yl)-N-methyl-4-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]benzamide;methyl 2-[methyl-[4-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]benzoyl]amino]-3-oxopentanoate
SMILESCCC(=O)C(C(=O)CO)N(C)C(=O)c1ccc(-c2ccc(C#CCN3CCOCC3)cc2)cc1.CCC(=O)C(C(=O)OC)N(C)C(=O)c1ccc(-c2ccc(C#CCN3CCOCC3)cc2)cc1
InChIInChI=1S/2C27H30N2O5/c1-4-24(30)25(27(32)33-3)28(2)26(31)23-13-11-22(12-14-23)21-9-7-20(8-10-21)6-5-15-29-16-18-34-19-17-29;1-3-24(31)26(25(32)19-30)28(2)27(33)23-12-10-22(11-13-23)21-8-6-20(7-9-21)5-4-14-29-15-17-34-18-16-29/h7-14,25H,4,15-19H2,1-3H3;6-13,26,30H,3,14-19H2,1-2H3
InChIKeyVFOVAILGKYCRBP-UHFFFAOYSA-N
MW925.09 g/mol
LogP4.65
Rot. Bonds15

About N-(1-hydroxy-2,4-dioxohexan-3-yl)-N-methyl-4-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]benzamide;methyl 2-[methyl-[4-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]benzoyl]amino]-3-oxopentanoate

N-(1-hydroxy-2,4-dioxohexan-3-yl)-N-methyl-4-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]benzamide;methyl 2-[methyl-[4-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]benzoyl]amino]-3-oxopentanoate (PubChem CID 161284914) has the molecular formula C54H60N4O10 and a molecular weight of 925.09 g/mol. Its IUPAC name is N-(1-hydroxy-2,4-dioxohexan-3-yl)-N-methyl-4-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]benzamide;methyl 2-[methyl-[4-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]benzoyl]amino]-3-oxopentanoate.

Molecular Properties

Compound NameN-(1-hydroxy-2,4-dioxohexan-3-yl)-N-methyl-4-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]benzamide;methyl 2-[methyl-[4-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]benzoyl]amino]-3-oxopentanoate
PubChem CID161284914
Molecular FormulaC54H60N4O10
Molecular Weight925.09 g/mol
Exact Mass924.43
IUPAC NameN-(1-hydroxy-2,4-dioxohexan-3-yl)-N-methyl-4-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]benzamide;methyl 2-[methyl-[4-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]benzoyl]amino]-3-oxopentanoate
SMILESCCC(=O)C(C(=O)CO)N(C)C(=O)c1ccc(-c2ccc(C#CCN3CCOCC3)cc2)cc1.CCC(=O)C(C(=O)OC)N(C)C(=O)c1ccc(-c2ccc(C#CCN3CCOCC3)cc2)cc1
InChIInChI=1S/2C27H30N2O5/c1-4-24(30)25(27(32)33-3)28(2)26(31)23-13-11-22(12-14-23)21-9-7-20(8-10-21)6-5-15-29-16-18-34-19-17-29;1-3-24(31)26(25(32)19-30)28(2)27(33)23-12-10-22(11-13-23)21-8-6-20(7-9-21)5-4-14-29-15-17-34-18-16-29/h7-14,25H,4,15-19H2,1-3H3;6-13,26,30H,3,14-19H2,1-2H3
InChIKeyVFOVAILGKYCRBP-UHFFFAOYSA-N
XLogP4.65
TPSA163.30 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.09
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-2,4-dioxohexan-3-yl)-N-methyl-4-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]benzamide;methyl 2-[methyl-[4-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]benzoyl]amino]-3-oxopentanoate?
The IUPAC name of N-(1-hydroxy-2,4-dioxohexan-3-yl)-N-methyl-4-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]benzamide;methyl 2-[methyl-[4-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]benzoyl]amino]-3-oxopentanoate (CID 161284914) is N-(1-hydroxy-2,4-dioxohexan-3-yl)-N-methyl-4-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]benzamide;methyl 2-[methyl-[4-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]benzoyl]amino]-3-oxopentanoate.
What is the SMILES notation for N-(1-hydroxy-2,4-dioxohexan-3-yl)-N-methyl-4-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]benzamide;methyl 2-[methyl-[4-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]benzoyl]amino]-3-oxopentanoate?
The canonical SMILES for N-(1-hydroxy-2,4-dioxohexan-3-yl)-N-methyl-4-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]benzamide;methyl 2-[methyl-[4-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]benzoyl]amino]-3-oxopentanoate is CCC(=O)C(C(=O)CO)N(C)C(=O)c1ccc(-c2ccc(C#CCN3CCOCC3)cc2)cc1.CCC(=O)C(C(=O)OC)N(C)C(=O)c1ccc(-c2ccc(C#CCN3CCOCC3)cc2)cc1.
What is the InChIKey of N-(1-hydroxy-2,4-dioxohexan-3-yl)-N-methyl-4-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]benzamide;methyl 2-[methyl-[4-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]benzoyl]amino]-3-oxopentanoate?
The InChIKey is VFOVAILGKYCRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H30N2O5/c1-4-24(30)25(27(32)33-3)28(2)26(31)23-13-11-22(12-14-23)21-9-7-20(8-10-21)6-5-15-29-16-18-34-19-17-29;1-3-24(31)26(25(32)19-30)28(2)27(33)23-12-10-22(11-13-23)21-8-6-20(7-9-21)5-4-14-29-15-17-34-18-16-29/h7-14,25H,4,15-19H2,1-3H3;6-13,26,30H,3,14-19H2,1-2H3.
What are the key properties of N-(1-hydroxy-2,4-dioxohexan-3-yl)-N-methyl-4-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]benzamide;methyl 2-[methyl-[4-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]benzoyl]amino]-3-oxopentanoate?
N-(1-hydroxy-2,4-dioxohexan-3-yl)-N-methyl-4-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]benzamide;methyl 2-[methyl-[4-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]benzoyl]amino]-3-oxopentanoate has a molecular weight of 925.09 g/mol, XLogP of 4.65, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-2,4-dioxohexan-3-yl)-N-methyl-4-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]benzamide;methyl 2-[methyl-[4-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]benzoyl]amino]-3-oxopentanoate is sourced from PubChem (CID 161284914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).