4-[(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)carbamoylamino]-5-phenylpentanoic acid

C21H33N3O3 — CID 122011673

IUPAC4-[(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)carbamoylamino]-5-phenylpentanoic acid
SMILESCC(C)(CNC(=O)NC(CCC(=O)O)Cc1ccccc1)CN1CCCC1
InChIInChI=1S/C21H33N3O3/c1-21(2,16-24-12-6-7-13-24)15-22-20(27)23-18(10-11-19(25)26)14-17-8-4-3-5-9-17/h3-5,8-9,18H,6-7,10-16H2,1-2H3,(H,25,26)(H2,22,23,27)
InChIKeyAAEJHFLRJFJURR-UHFFFAOYSA-N
MW375.51 g/mol
LogP2.88
Rot. Bonds10

About 4-[(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)carbamoylamino]-5-phenylpentanoic acid

4-[(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)carbamoylamino]-5-phenylpentanoic acid (PubChem CID 122011673) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is 4-[(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)carbamoylamino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name4-[(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)carbamoylamino]-5-phenylpentanoic acid
PubChem CID122011673
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC Name4-[(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)carbamoylamino]-5-phenylpentanoic acid
SMILESCC(C)(CNC(=O)NC(CCC(=O)O)Cc1ccccc1)CN1CCCC1
InChIInChI=1S/C21H33N3O3/c1-21(2,16-24-12-6-7-13-24)15-22-20(27)23-18(10-11-19(25)26)14-17-8-4-3-5-9-17/h3-5,8-9,18H,6-7,10-16H2,1-2H3,(H,25,26)(H2,22,23,27)
InChIKeyAAEJHFLRJFJURR-UHFFFAOYSA-N
XLogP2.88
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-hydroxy-2,2,4-trimethylpentyl)carbamoylamino]-5-phenylpentanoic acid
CID 122028274
5-phenyl-4-(prop-2-ynylcarbamoylamino)pentanoic acid
CID 122027336
4-[[2-(4-fluorophenyl)-2-hydroxypropyl]carbamoylamino]-5-phenylpentanoic acid
CID 122028240
4-[(2-methoxy-3,3-dimethylbutyl)carbamoylamino]-5-phenylpentanoic acid
CID 122028284
4-[(1-acetylpiperidin-4-yl)methylcarbamoylamino]-5-phenylpentanoic acid
CID 122001047
4-[2-(3,6-dihydro-2H-pyridin-1-yl)ethylcarbamoylamino]-5-phenylpentanoic acid
CID 122027923
4-[(2-hydroxy-3-phenylpropyl)carbamoylamino]-5-phenylpentanoic acid
CID 122027128
4-(3-fluorobutylcarbamoylamino)-5-phenylpentanoic acid
CID 122015478
4-(1,3-dihydroxypropan-2-ylcarbamoylamino)-5-phenylpentanoic acid
CID 122028316
5-phenyl-4-[(2-phenylacetyl)amino]pentanoic acid
CID 120547336
4-[(1-methylcyclobutyl)carbamoylamino]-5-phenylpentanoic acid
CID 122028258
4-[(1-methylsulfonylcyclopropyl)methylcarbamoylamino]-5-phenylpentanoic acid
CID 122012564

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)carbamoylamino]-5-phenylpentanoic acid?
The IUPAC name of 4-[(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)carbamoylamino]-5-phenylpentanoic acid (CID 122011673) is 4-[(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)carbamoylamino]-5-phenylpentanoic acid.
What is the SMILES notation for 4-[(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)carbamoylamino]-5-phenylpentanoic acid?
The canonical SMILES for 4-[(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)carbamoylamino]-5-phenylpentanoic acid is CC(C)(CNC(=O)NC(CCC(=O)O)Cc1ccccc1)CN1CCCC1.
What is the InChIKey of 4-[(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)carbamoylamino]-5-phenylpentanoic acid?
The InChIKey is AAEJHFLRJFJURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3/c1-21(2,16-24-12-6-7-13-24)15-22-20(27)23-18(10-11-19(25)26)14-17-8-4-3-5-9-17/h3-5,8-9,18H,6-7,10-16H2,1-2H3,(H,25,26)(H2,22,23,27).
What are the key properties of 4-[(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)carbamoylamino]-5-phenylpentanoic acid?
4-[(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)carbamoylamino]-5-phenylpentanoic acid has a molecular weight of 375.51 g/mol, XLogP of 2.88, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)carbamoylamino]-5-phenylpentanoic acid is sourced from PubChem (CID 122011673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).