4-[(2S,5S)-5-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzoic acid

C22H26N4O4 — CID 176562386

IUPAC4-[(2S,5S)-5-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzoic acid
SMILESC[C@H]1CO[C@@H](c2ccc(C(=O)O)cc2)CN1C(/C=C(\N)c1ccccc1O)=C(N)N
InChIInChI=1S/C22H26N4O4/c1-13-12-30-20(14-6-8-15(9-7-14)22(28)29)11-26(13)18(21(24)25)10-17(23)16-4-2-3-5-19(16)27/h2-10,13,20,27H,11-12,23-25H2,1H3,(H,28,29)/b17-10-/t13-,20+/m0/s1
InChIKeyLNQUYQHSTWHYGV-XIONPSMQSA-N
MW410.47 g/mol
LogP1.94
Rot. Bonds5

About 4-[(2S,5S)-5-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzoic acid

4-[(2S,5S)-5-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzoic acid (PubChem CID 176562386) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is 4-[(2S,5S)-5-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[(2S,5S)-5-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzoic acid
PubChem CID176562386
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name4-[(2S,5S)-5-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzoic acid
SMILESC[C@H]1CO[C@@H](c2ccc(C(=O)O)cc2)CN1C(/C=C(\N)c1ccccc1O)=C(N)N
InChIInChI=1S/C22H26N4O4/c1-13-12-30-20(14-6-8-15(9-7-14)22(28)29)11-26(13)18(21(24)25)10-17(23)16-4-2-3-5-19(16)27/h2-10,13,20,27H,11-12,23-25H2,1H3,(H,28,29)/b17-10-/t13-,20+/m0/s1
InChIKeyLNQUYQHSTWHYGV-XIONPSMQSA-N
XLogP1.94
TPSA148.06 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 51.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,5S)-5-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzoic acid?
The IUPAC name of 4-[(2S,5S)-5-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzoic acid (CID 176562386) is 4-[(2S,5S)-5-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzoic acid.
What is the SMILES notation for 4-[(2S,5S)-5-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzoic acid?
The canonical SMILES for 4-[(2S,5S)-5-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzoic acid is C[C@H]1CO[C@@H](c2ccc(C(=O)O)cc2)CN1C(/C=C(\N)c1ccccc1O)=C(N)N.
What is the InChIKey of 4-[(2S,5S)-5-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzoic acid?
The InChIKey is LNQUYQHSTWHYGV-XIONPSMQSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-13-12-30-20(14-6-8-15(9-7-14)22(28)29)11-26(13)18(21(24)25)10-17(23)16-4-2-3-5-19(16)27/h2-10,13,20,27H,11-12,23-25H2,1H3,(H,28,29)/b17-10-/t13-,20+/m0/s1.
What are the key properties of 4-[(2S,5S)-5-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzoic acid?
4-[(2S,5S)-5-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzoic acid has a molecular weight of 410.47 g/mol, XLogP of 1.94, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,5S)-5-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzoic acid is sourced from PubChem (CID 176562386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).