3-[(3R,4S)-3-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoylamino]-4-propan-2-ylpyrrolidin-1-yl]propanoic acid

C18H30N4O3 — CID 72868580

IUPAC3-[(3R,4S)-3-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoylamino]-4-propan-2-ylpyrrolidin-1-yl]propanoic acid
SMILESCc1[nH]nc(CCC(=O)N[C@H]2CN(CCC(=O)O)C[C@@H]2C(C)C)c1C
InChIInChI=1S/C18H30N4O3/c1-11(2)14-9-22(8-7-18(24)25)10-16(14)19-17(23)6-5-15-12(3)13(4)20-21-15/h11,14,16H,5-10H2,1-4H3,(H,19,23)(H,20,21)(H,24,25)/t14-,16+/m1/s1
InChIKeyNXDRVWHPUJIPLJ-ZBFHGGJFSA-N
MW350.46 g/mol
LogP1.51
Rot. Bonds8

About 3-[(3R,4S)-3-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoylamino]-4-propan-2-ylpyrrolidin-1-yl]propanoic acid

3-[(3R,4S)-3-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoylamino]-4-propan-2-ylpyrrolidin-1-yl]propanoic acid (PubChem CID 72868580) has the molecular formula C18H30N4O3 and a molecular weight of 350.46 g/mol. Its IUPAC name is 3-[(3R,4S)-3-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoylamino]-4-propan-2-ylpyrrolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R,4S)-3-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoylamino]-4-propan-2-ylpyrrolidin-1-yl]propanoic acid
PubChem CID72868580
Molecular FormulaC18H30N4O3
Molecular Weight350.46 g/mol
Exact Mass350.23
IUPAC Name3-[(3R,4S)-3-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoylamino]-4-propan-2-ylpyrrolidin-1-yl]propanoic acid
SMILESCc1[nH]nc(CCC(=O)N[C@H]2CN(CCC(=O)O)C[C@@H]2C(C)C)c1C
InChIInChI=1S/C18H30N4O3/c1-11(2)14-9-22(8-7-18(24)25)10-16(14)19-17(23)6-5-15-12(3)13(4)20-21-15/h11,14,16H,5-10H2,1-4H3,(H,19,23)(H,20,21)(H,24,25)/t14-,16+/m1/s1
InChIKeyNXDRVWHPUJIPLJ-ZBFHGGJFSA-N
XLogP1.51
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[(3R,4S)-3-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoylamino]-4-propan-2-ylpyrrolidin-1-yl]propanoic acid with MolForge

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Related Compounds

N-[(1-cyclohexylpyrrolidin-3-yl)methyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide
CID 56707907
N-[(1-cyclopentylpiperidin-3-yl)methyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide
CID 56714649
N-[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl]-2,2-dimethylpropanamide
CID 84595015
2-[3-(4,5-Dimethyl-1H-pyrazol-3-YL)propanoyl]-7-ethyl-2,7-diazaspiro[4.5]decan-6-one
CID 72926411
1-({1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-piperidinyl}methyl)-2-pyrrolidinone
CID 70767195
(3R*,4S*)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-isopropyl-N,N-dimethyl-3-pyrrolidinamine
CID 72838660
(3R*,4S*)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-4-isopropyl-N,N-dimethyl-3-pyrrolidinamine
CID 72937669
(1S*,2R*)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(pyrrolidin-1-ylcarbonyl)cyclohexanecarboxamide
CID 133137767
1-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
CID 164630291
(2S,4R)-4-amino-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-N,N-diethylpyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 154896875
N-{[rel-(2S,5R)-5-(2-{[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}-2-oxoethyl)-1-methyl-2-pyrrolidinyl]methyl}-4,4,4-trifluorobutanamide
CID 171915823
{(2S,4R)-4-(dimethylamino)-1-[3-(3,4-dimethyl-1H-pyrazol-5-yl)propanoyl]pyrrolidin-2-yl}methanol
CID 50948271

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-3-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoylamino]-4-propan-2-ylpyrrolidin-1-yl]propanoic acid?
The IUPAC name of 3-[(3R,4S)-3-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoylamino]-4-propan-2-ylpyrrolidin-1-yl]propanoic acid (CID 72868580) is 3-[(3R,4S)-3-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoylamino]-4-propan-2-ylpyrrolidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[(3R,4S)-3-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoylamino]-4-propan-2-ylpyrrolidin-1-yl]propanoic acid?
The canonical SMILES for 3-[(3R,4S)-3-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoylamino]-4-propan-2-ylpyrrolidin-1-yl]propanoic acid is Cc1[nH]nc(CCC(=O)N[C@H]2CN(CCC(=O)O)C[C@@H]2C(C)C)c1C.
What is the InChIKey of 3-[(3R,4S)-3-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoylamino]-4-propan-2-ylpyrrolidin-1-yl]propanoic acid?
The InChIKey is NXDRVWHPUJIPLJ-ZBFHGGJFSA-N. The full InChI is InChI=1S/C18H30N4O3/c1-11(2)14-9-22(8-7-18(24)25)10-16(14)19-17(23)6-5-15-12(3)13(4)20-21-15/h11,14,16H,5-10H2,1-4H3,(H,19,23)(H,20,21)(H,24,25)/t14-,16+/m1/s1.
What are the key properties of 3-[(3R,4S)-3-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoylamino]-4-propan-2-ylpyrrolidin-1-yl]propanoic acid?
3-[(3R,4S)-3-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoylamino]-4-propan-2-ylpyrrolidin-1-yl]propanoic acid has a molecular weight of 350.46 g/mol, XLogP of 1.51, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-3-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoylamino]-4-propan-2-ylpyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 72868580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).