(2S,4S)-N-ethyl-1-(2-propoxyethyl)-4-[4-(1H-pyrazol-4-yl)butanoylamino]pyrrolidine-2-carboxamide

C19H33N5O3 — CID 72907866

IUPAC(2S,4S)-N-ethyl-1-(2-propoxyethyl)-4-[4-(1H-pyrazol-4-yl)butanoylamino]pyrrolidine-2-carboxamide
SMILESCCCOCCN1C[C@@H](NC(=O)CCCc2cn[nH]c2)C[C@H]1C(=O)NCC
InChIInChI=1S/C19H33N5O3/c1-3-9-27-10-8-24-14-16(11-17(24)19(26)20-4-2)23-18(25)7-5-6-15-12-21-22-13-15/h12-13,16-17H,3-11,14H2,1-2H3,(H,20,26)(H,21,22)(H,23,25)/t16-,17-/m0/s1
InChIKeyRJZXKPFOFXTHMS-IRXDYDNUSA-N
MW379.51 g/mol
LogP0.85
Rot. Bonds12

About (2S,4S)-N-ethyl-1-(2-propoxyethyl)-4-[4-(1H-pyrazol-4-yl)butanoylamino]pyrrolidine-2-carboxamide

(2S,4S)-N-ethyl-1-(2-propoxyethyl)-4-[4-(1H-pyrazol-4-yl)butanoylamino]pyrrolidine-2-carboxamide (PubChem CID 72907866) has the molecular formula C19H33N5O3 and a molecular weight of 379.51 g/mol. Its IUPAC name is (2S,4S)-N-ethyl-1-(2-propoxyethyl)-4-[4-(1H-pyrazol-4-yl)butanoylamino]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-ethyl-1-(2-propoxyethyl)-4-[4-(1H-pyrazol-4-yl)butanoylamino]pyrrolidine-2-carboxamide
PubChem CID72907866
Molecular FormulaC19H33N5O3
Molecular Weight379.51 g/mol
Exact Mass379.26
IUPAC Name(2S,4S)-N-ethyl-1-(2-propoxyethyl)-4-[4-(1H-pyrazol-4-yl)butanoylamino]pyrrolidine-2-carboxamide
SMILESCCCOCCN1C[C@@H](NC(=O)CCCc2cn[nH]c2)C[C@H]1C(=O)NCC
InChIInChI=1S/C19H33N5O3/c1-3-9-27-10-8-24-14-16(11-17(24)19(26)20-4-2)23-18(25)7-5-6-15-12-21-22-13-15/h12-13,16-17H,3-11,14H2,1-2H3,(H,20,26)(H,21,22)(H,23,25)/t16-,17-/m0/s1
InChIKeyRJZXKPFOFXTHMS-IRXDYDNUSA-N
XLogP0.85
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S,4S)-N-ethyl-1-(2-propoxyethyl)-4-[4-(1H-pyrazol-4-yl)butanoylamino]pyrrolidine-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

4-(1H-pyrazol-4-yl)-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]butanamide
CID 125165028
(2S,4R)-N-ethyl-4-[[2-(4-hydroxyphenyl)acetyl]amino]-1-(1H-imidazol-2-ylmethyl)pyrrolidine-2-carboxamide
CID 72880480
2-[(3S,4R)-3-propan-2-yl-4-[4-(1H-pyrazol-4-yl)butanoylamino]pyrrolidin-1-yl]acetic acid;hydrochloride
CID 154898396
5-ethyl-N-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-4-methyl-1H-pyrazole-3-carboxamide
CID 72921865
N-[(1R,2S)-2-phenylcyclopropyl]-4-(1H-pyrazol-4-yl)butanamide
CID 74244776
N-[(3S,5S)-1-(3-ethoxypropanoyl)-5-(ethylcarbamoyl)pyrrolidin-3-yl]pyrazine-2-carboxamide
CID 72908397
N-[(3R,5S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl]-5-methyl-1H-pyrazole-3-carboxamide
CID 72855563
(2S,4S)-4-[[2-(carbamoylamino)acetyl]amino]-N-ethyl-1-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 72912307
N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-3-(1H-pyrazol-4-yl)propanamide
CID 45178828
(2S,4S)-4-(3-benzylsulfanylpropanoylamino)-N-ethyl-1-methylpyrrolidine-2-carboxamide
CID 72921123
N-[(3S,5S)-1-(cyclopropylmethyl)-5-(ethylcarbamoyl)pyrrolidin-3-yl]-5-methyl-1H-imidazole-2-carboxamide
CID 72856018
(2S,4S)-N-ethyl-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(propanoylamino)pyrrolidine-2-carboxamide
CID 72925389

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-ethyl-1-(2-propoxyethyl)-4-[4-(1H-pyrazol-4-yl)butanoylamino]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-ethyl-1-(2-propoxyethyl)-4-[4-(1H-pyrazol-4-yl)butanoylamino]pyrrolidine-2-carboxamide (CID 72907866) is (2S,4S)-N-ethyl-1-(2-propoxyethyl)-4-[4-(1H-pyrazol-4-yl)butanoylamino]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-ethyl-1-(2-propoxyethyl)-4-[4-(1H-pyrazol-4-yl)butanoylamino]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-ethyl-1-(2-propoxyethyl)-4-[4-(1H-pyrazol-4-yl)butanoylamino]pyrrolidine-2-carboxamide is CCCOCCN1C[C@@H](NC(=O)CCCc2cn[nH]c2)C[C@H]1C(=O)NCC.
What is the InChIKey of (2S,4S)-N-ethyl-1-(2-propoxyethyl)-4-[4-(1H-pyrazol-4-yl)butanoylamino]pyrrolidine-2-carboxamide?
The InChIKey is RJZXKPFOFXTHMS-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H33N5O3/c1-3-9-27-10-8-24-14-16(11-17(24)19(26)20-4-2)23-18(25)7-5-6-15-12-21-22-13-15/h12-13,16-17H,3-11,14H2,1-2H3,(H,20,26)(H,21,22)(H,23,25)/t16-,17-/m0/s1.
What are the key properties of (2S,4S)-N-ethyl-1-(2-propoxyethyl)-4-[4-(1H-pyrazol-4-yl)butanoylamino]pyrrolidine-2-carboxamide?
(2S,4S)-N-ethyl-1-(2-propoxyethyl)-4-[4-(1H-pyrazol-4-yl)butanoylamino]pyrrolidine-2-carboxamide has a molecular weight of 379.51 g/mol, XLogP of 0.85, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-ethyl-1-(2-propoxyethyl)-4-[4-(1H-pyrazol-4-yl)butanoylamino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 72907866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).