3-pyridin-3-yl-3-[3-[[4-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]amino]phenoxy]propanoic acid

C26H26N4O4 — CID 137351317

IUPAC3-pyridin-3-yl-3-[3-[[4-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]amino]phenoxy]propanoic acid
SMILESO=C(O)CC(Oc1cccc(NC(=O)c2ccc(NC3=CCCCN3)cc2)c1)c1cccnc1
InChIInChI=1S/C26H26N4O4/c31-25(32)16-23(19-5-4-13-27-17-19)34-22-7-3-6-21(15-22)30-26(33)18-9-11-20(12-10-18)29-24-8-1-2-14-28-24/h3-13,15,17,23,28-29H,1-2,14,16H2,(H,30,33)(H,31,32)
InChIKeyHTUTZROZXXQKHF-UHFFFAOYSA-N
MW458.52 g/mol
LogP4.57
Rot. Bonds9

About 3-pyridin-3-yl-3-[3-[[4-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]amino]phenoxy]propanoic acid

3-pyridin-3-yl-3-[3-[[4-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]amino]phenoxy]propanoic acid (PubChem CID 137351317) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is 3-pyridin-3-yl-3-[3-[[4-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]amino]phenoxy]propanoic acid.

Molecular Properties

Compound Name3-pyridin-3-yl-3-[3-[[4-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]amino]phenoxy]propanoic acid
PubChem CID137351317
Molecular FormulaC26H26N4O4
Molecular Weight458.52 g/mol
Exact Mass458.20
IUPAC Name3-pyridin-3-yl-3-[3-[[4-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]amino]phenoxy]propanoic acid
SMILESO=C(O)CC(Oc1cccc(NC(=O)c2ccc(NC3=CCCCN3)cc2)c1)c1cccnc1
InChIInChI=1S/C26H26N4O4/c31-25(32)16-23(19-5-4-13-27-17-19)34-22-7-3-6-21(15-22)30-26(33)18-9-11-20(12-10-18)29-24-8-1-2-14-28-24/h3-13,15,17,23,28-29H,1-2,14,16H2,(H,30,33)(H,31,32)
InChIKeyHTUTZROZXXQKHF-UHFFFAOYSA-N
XLogP4.57
TPSA112.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 54.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-pyridin-3-yl-3-[3-[[4-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]amino]phenoxy]propanoic acid with MolForge

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Related Compounds

3-[3-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]phenoxy]-3-phenylpropanoic acid
CID 22268573
3-phenyl-3-[3-[[4-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]amino]phenyl]sulfonylpropanoic acid
CID 137351191
3-phenyl-3-[2-[[4-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]amino]phenyl]sulfanylpropanoic acid
CID 137350763
3-phenyl-3-[2-[[4-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]amino]phenyl]sulfonylpropanoic acid
CID 137351412
3-[2-[[4-(benzylcarbamoylamino)benzoyl]amino]phenoxy]-3-pyridin-3-ylpropanoic acid
CID 22268569
3-pyridin-3-yl-3-[2-[[3-(pyridin-2-ylamino)benzoyl]amino]phenoxy]propanoic acid
CID 22268447
3-[3-[[3-(2,3-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]phenoxy]-3-phenylpropanoic acid
CID 143869408
3-[4-[[4-(1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfinyl-3-pyridin-3-ylpropanoic acid
CID 22268467
N-[4-(3-methoxyanilino)phenyl]pyridine-3-carboxamide
CID 112987448
N-[4-(propan-2-ylcarbamoyl)phenyl]pyridine-3-carboxamide
CID 26157561
3-[3-[[3-(1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfanyl-3-pyridin-3-ylpropanoic acid
CID 10182975
3-[2-[[4-(1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfonyl-3-pyridin-3-ylpropanoic acid
CID 22268602

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-yl-3-[3-[[4-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]amino]phenoxy]propanoic acid?
The IUPAC name of 3-pyridin-3-yl-3-[3-[[4-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]amino]phenoxy]propanoic acid (CID 137351317) is 3-pyridin-3-yl-3-[3-[[4-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]amino]phenoxy]propanoic acid.
What is the SMILES notation for 3-pyridin-3-yl-3-[3-[[4-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]amino]phenoxy]propanoic acid?
The canonical SMILES for 3-pyridin-3-yl-3-[3-[[4-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]amino]phenoxy]propanoic acid is O=C(O)CC(Oc1cccc(NC(=O)c2ccc(NC3=CCCCN3)cc2)c1)c1cccnc1.
What is the InChIKey of 3-pyridin-3-yl-3-[3-[[4-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]amino]phenoxy]propanoic acid?
The InChIKey is HTUTZROZXXQKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4/c31-25(32)16-23(19-5-4-13-27-17-19)34-22-7-3-6-21(15-22)30-26(33)18-9-11-20(12-10-18)29-24-8-1-2-14-28-24/h3-13,15,17,23,28-29H,1-2,14,16H2,(H,30,33)(H,31,32).
What are the key properties of 3-pyridin-3-yl-3-[3-[[4-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]amino]phenoxy]propanoic acid?
3-pyridin-3-yl-3-[3-[[4-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]amino]phenoxy]propanoic acid has a molecular weight of 458.52 g/mol, XLogP of 4.57, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-3-yl-3-[3-[[4-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]amino]phenoxy]propanoic acid is sourced from PubChem (CID 137351317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).