4-N-[4-methyl-1-[[(2R,3S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopent-4-en-2-yl]-1-N-phenylbenzene-1,4-dicarboxamide

C25H27N3O5 — CID 91489455

IUPAC4-N-[4-methyl-1-[[(2R,3S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopent-4-en-2-yl]-1-N-phenylbenzene-1,4-dicarboxamide
SMILESC=C(C)CC(NC(=O)c1ccc(C(=O)Nc2ccccc2)cc1)C(=O)N[C@@H]1C(=O)CO[C@@H]1C
InChIInChI=1S/C25H27N3O5/c1-15(2)13-20(25(32)28-22-16(3)33-14-21(22)29)27-24(31)18-11-9-17(10-12-18)23(30)26-19-7-5-4-6-8-19/h4-12,16,20,22H,1,13-14H2,2-3H3,(H,26,30)(H,27,31)(H,28,32)/t16-,20?,22+/m1/s1
InChIKeyJMAFVLMRIJRYID-JRSXHVCQSA-N
MW449.51 g/mol
LogP2.48
Rot. Bonds8

About 4-N-[4-methyl-1-[[(2R,3S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopent-4-en-2-yl]-1-N-phenylbenzene-1,4-dicarboxamide

4-N-[4-methyl-1-[[(2R,3S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopent-4-en-2-yl]-1-N-phenylbenzene-1,4-dicarboxamide (PubChem CID 91489455) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is 4-N-[4-methyl-1-[[(2R,3S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopent-4-en-2-yl]-1-N-phenylbenzene-1,4-dicarboxamide.

Molecular Properties

Compound Name4-N-[4-methyl-1-[[(2R,3S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopent-4-en-2-yl]-1-N-phenylbenzene-1,4-dicarboxamide
PubChem CID91489455
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name4-N-[4-methyl-1-[[(2R,3S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopent-4-en-2-yl]-1-N-phenylbenzene-1,4-dicarboxamide
SMILESC=C(C)CC(NC(=O)c1ccc(C(=O)Nc2ccccc2)cc1)C(=O)N[C@@H]1C(=O)CO[C@@H]1C
InChIInChI=1S/C25H27N3O5/c1-15(2)13-20(25(32)28-22-16(3)33-14-21(22)29)27-24(31)18-11-9-17(10-12-18)23(30)26-19-7-5-4-6-8-19/h4-12,16,20,22H,1,13-14H2,2-3H3,(H,26,30)(H,27,31)(H,28,32)/t16-,20?,22+/m1/s1
InChIKeyJMAFVLMRIJRYID-JRSXHVCQSA-N
XLogP2.48
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[4-methyl-1-[[(2R,3S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopent-4-en-2-yl]-1-N-phenylbenzene-1,4-dicarboxamide?
The IUPAC name of 4-N-[4-methyl-1-[[(2R,3S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopent-4-en-2-yl]-1-N-phenylbenzene-1,4-dicarboxamide (CID 91489455) is 4-N-[4-methyl-1-[[(2R,3S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopent-4-en-2-yl]-1-N-phenylbenzene-1,4-dicarboxamide.
What is the SMILES notation for 4-N-[4-methyl-1-[[(2R,3S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopent-4-en-2-yl]-1-N-phenylbenzene-1,4-dicarboxamide?
The canonical SMILES for 4-N-[4-methyl-1-[[(2R,3S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopent-4-en-2-yl]-1-N-phenylbenzene-1,4-dicarboxamide is C=C(C)CC(NC(=O)c1ccc(C(=O)Nc2ccccc2)cc1)C(=O)N[C@@H]1C(=O)CO[C@@H]1C.
What is the InChIKey of 4-N-[4-methyl-1-[[(2R,3S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopent-4-en-2-yl]-1-N-phenylbenzene-1,4-dicarboxamide?
The InChIKey is JMAFVLMRIJRYID-JRSXHVCQSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-15(2)13-20(25(32)28-22-16(3)33-14-21(22)29)27-24(31)18-11-9-17(10-12-18)23(30)26-19-7-5-4-6-8-19/h4-12,16,20,22H,1,13-14H2,2-3H3,(H,26,30)(H,27,31)(H,28,32)/t16-,20?,22+/m1/s1.
What are the key properties of 4-N-[4-methyl-1-[[(2R,3S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopent-4-en-2-yl]-1-N-phenylbenzene-1,4-dicarboxamide?
4-N-[4-methyl-1-[[(2R,3S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopent-4-en-2-yl]-1-N-phenylbenzene-1,4-dicarboxamide has a molecular weight of 449.51 g/mol, XLogP of 2.48, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-methyl-1-[[(2R,3S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopent-4-en-2-yl]-1-N-phenylbenzene-1,4-dicarboxamide is sourced from PubChem (CID 91489455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).