5-phenyl-4-[(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)carbamoylamino]pentanoic acid

C21H29N5O3 — CID 122009464

IUPAC5-phenyl-4-[(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)carbamoylamino]pentanoic acid
SMILESCC(C)c1nnc2n1CC(NC(=O)NC(CCC(=O)O)Cc1ccccc1)CC2
InChIInChI=1S/C21H29N5O3/c1-14(2)20-25-24-18-10-8-17(13-26(18)20)23-21(29)22-16(9-11-19(27)28)12-15-6-4-3-5-7-15/h3-7,14,16-17H,8-13H2,1-2H3,(H,27,28)(H2,22,23,29)
InChIKeyHSOPYOWHEBIIQN-UHFFFAOYSA-N
MW399.50 g/mol
LogP2.49
Rot. Bonds8

About 5-phenyl-4-[(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)carbamoylamino]pentanoic acid

5-phenyl-4-[(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)carbamoylamino]pentanoic acid (PubChem CID 122009464) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is 5-phenyl-4-[(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name5-phenyl-4-[(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)carbamoylamino]pentanoic acid
PubChem CID122009464
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Name5-phenyl-4-[(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)carbamoylamino]pentanoic acid
SMILESCC(C)c1nnc2n1CC(NC(=O)NC(CCC(=O)O)Cc1ccccc1)CC2
InChIInChI=1S/C21H29N5O3/c1-14(2)20-25-24-18-10-8-17(13-26(18)20)23-21(29)22-16(9-11-19(27)28)12-15-6-4-3-5-7-15/h3-7,14,16-17H,8-13H2,1-2H3,(H,27,28)(H2,22,23,29)
InChIKeyHSOPYOWHEBIIQN-UHFFFAOYSA-N
XLogP2.49
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-phenyl-4-[(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)carbamoylamino]pentanoic acid with MolForge

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Related Compounds

4-(2,3-dihydro-1H-inden-2-ylcarbamoylamino)-5-phenylpentanoic acid
CID 122010016
1-cyclohexyl-3-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)urea
CID 75473933
5-phenyl-4-[(1-propanoylpyrrolidin-3-yl)carbamoylamino]pentanoic acid
CID 122006817
4-methyl-N-[(6R)-3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]pentanamide
CID 97316005
4-[[4-(methylsulfanylmethyl)cyclohexyl]carbamoylamino]-5-phenylpentanoic acid
CID 122016121
4-[(4-methylthiolan-3-yl)carbamoylamino]-5-phenylpentanoic acid
CID 122014034
4-[(2,2-dimethyl-6-oxopiperidin-3-yl)carbamoylamino]-5-phenylpentanoic acid
CID 122013677
4-[(2-cyanocyclopentyl)carbamoylamino]-5-phenylpentanoic acid
CID 122010045
5-phenyl-4-[[(2R,4R)-2-pyridin-2-yloxan-4-yl]carbamoylamino]pentanoic acid
CID 122016696
3,5-dimethyl-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)benzamide
CID 75480219
4-(1,3-dihydroxypropan-2-ylcarbamoylamino)-5-phenylpentanoic acid
CID 122028316
1-[2-(dimethylamino)pyrimidin-5-yl]-3-[(6R)-3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]urea
CID 97344451

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-4-[(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)carbamoylamino]pentanoic acid?
The IUPAC name of 5-phenyl-4-[(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)carbamoylamino]pentanoic acid (CID 122009464) is 5-phenyl-4-[(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)carbamoylamino]pentanoic acid.
What is the SMILES notation for 5-phenyl-4-[(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)carbamoylamino]pentanoic acid?
The canonical SMILES for 5-phenyl-4-[(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)carbamoylamino]pentanoic acid is CC(C)c1nnc2n1CC(NC(=O)NC(CCC(=O)O)Cc1ccccc1)CC2.
What is the InChIKey of 5-phenyl-4-[(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)carbamoylamino]pentanoic acid?
The InChIKey is HSOPYOWHEBIIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-14(2)20-25-24-18-10-8-17(13-26(18)20)23-21(29)22-16(9-11-19(27)28)12-15-6-4-3-5-7-15/h3-7,14,16-17H,8-13H2,1-2H3,(H,27,28)(H2,22,23,29).
What are the key properties of 5-phenyl-4-[(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)carbamoylamino]pentanoic acid?
5-phenyl-4-[(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)carbamoylamino]pentanoic acid has a molecular weight of 399.50 g/mol, XLogP of 2.49, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-4-[(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)carbamoylamino]pentanoic acid is sourced from PubChem (CID 122009464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).