5-phenyl-4-[[4-(pyridazin-3-ylamino)piperidine-1-carbonyl]amino]pentanoic acid

C21H27N5O3 — CID 122028325

IUPAC5-phenyl-4-[[4-(pyridazin-3-ylamino)piperidine-1-carbonyl]amino]pentanoic acid
SMILESO=C(O)CCC(Cc1ccccc1)NC(=O)N1CCC(Nc2cccnn2)CC1
InChIInChI=1S/C21H27N5O3/c27-20(28)9-8-18(15-16-5-2-1-3-6-16)24-21(29)26-13-10-17(11-14-26)23-19-7-4-12-22-25-19/h1-7,12,17-18H,8-11,13-15H2,(H,23,25)(H,24,29)(H,27,28)
InChIKeyCLUFSNFQZXQNAE-UHFFFAOYSA-N
MW397.48 g/mol
LogP2.54
Rot. Bonds8

About 5-phenyl-4-[[4-(pyridazin-3-ylamino)piperidine-1-carbonyl]amino]pentanoic acid

5-phenyl-4-[[4-(pyridazin-3-ylamino)piperidine-1-carbonyl]amino]pentanoic acid (PubChem CID 122028325) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is 5-phenyl-4-[[4-(pyridazin-3-ylamino)piperidine-1-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-phenyl-4-[[4-(pyridazin-3-ylamino)piperidine-1-carbonyl]amino]pentanoic acid
PubChem CID122028325
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name5-phenyl-4-[[4-(pyridazin-3-ylamino)piperidine-1-carbonyl]amino]pentanoic acid
SMILESO=C(O)CCC(Cc1ccccc1)NC(=O)N1CCC(Nc2cccnn2)CC1
InChIInChI=1S/C21H27N5O3/c27-20(28)9-8-18(15-16-5-2-1-3-6-16)24-21(29)26-13-10-17(11-14-26)23-19-7-4-12-22-25-19/h1-7,12,17-18H,8-11,13-15H2,(H,23,25)(H,24,29)(H,27,28)
InChIKeyCLUFSNFQZXQNAE-UHFFFAOYSA-N
XLogP2.54
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3-methylpyrrolidine-1-carbonyl)amino]-5-phenylpentanoic acid
CID 120728792
4-[[4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]amino]-5-phenylpentanoic acid
CID 122027266
5-phenyl-4-[[4-(1H-pyrazol-4-yl)piperidine-1-carbonyl]amino]pentanoic acid
CID 122028199
4-[(4-methylazepane-1-carbonyl)amino]-5-phenylpentanoic acid
CID 122027118
5-phenyl-4-[[4-(triazol-1-ylmethyl)piperidine-1-carbonyl]amino]pentanoic acid
CID 122028268
4-[(7-methyl-1,4-thiazepane-4-carbonyl)amino]-5-phenylpentanoic acid
CID 122027990
4-[[4-(oxolan-2-yl)piperidine-1-carbonyl]amino]-5-phenylpentanoic acid
CID 122028037
4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-5-phenylpentanoic acid
CID 122027700
5-phenyl-4-[[4-(propylcarbamoyl)piperidine-1-carbonyl]amino]pentanoic acid
CID 122027108
4-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]-5-phenylpentanoic acid
CID 122028159
4-[(5-oxo-1,4-diazepane-1-carbonyl)amino]-5-phenylpentanoic acid
CID 122027125
N-[(2S)-1-[ethyl(methyl)amino]-1-oxopropan-2-yl]-4-(pyridazin-3-ylamino)piperidine-1-carboxamide
CID 124619861

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-4-[[4-(pyridazin-3-ylamino)piperidine-1-carbonyl]amino]pentanoic acid?
The IUPAC name of 5-phenyl-4-[[4-(pyridazin-3-ylamino)piperidine-1-carbonyl]amino]pentanoic acid (CID 122028325) is 5-phenyl-4-[[4-(pyridazin-3-ylamino)piperidine-1-carbonyl]amino]pentanoic acid.
What is the SMILES notation for 5-phenyl-4-[[4-(pyridazin-3-ylamino)piperidine-1-carbonyl]amino]pentanoic acid?
The canonical SMILES for 5-phenyl-4-[[4-(pyridazin-3-ylamino)piperidine-1-carbonyl]amino]pentanoic acid is O=C(O)CCC(Cc1ccccc1)NC(=O)N1CCC(Nc2cccnn2)CC1.
What is the InChIKey of 5-phenyl-4-[[4-(pyridazin-3-ylamino)piperidine-1-carbonyl]amino]pentanoic acid?
The InChIKey is CLUFSNFQZXQNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c27-20(28)9-8-18(15-16-5-2-1-3-6-16)24-21(29)26-13-10-17(11-14-26)23-19-7-4-12-22-25-19/h1-7,12,17-18H,8-11,13-15H2,(H,23,25)(H,24,29)(H,27,28).
What are the key properties of 5-phenyl-4-[[4-(pyridazin-3-ylamino)piperidine-1-carbonyl]amino]pentanoic acid?
5-phenyl-4-[[4-(pyridazin-3-ylamino)piperidine-1-carbonyl]amino]pentanoic acid has a molecular weight of 397.48 g/mol, XLogP of 2.54, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-4-[[4-(pyridazin-3-ylamino)piperidine-1-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 122028325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).