(2S)-2-[[1-[(1-ethylpyrrolidin-2-yl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid

C21H29N3O4 — CID 119366459

IUPAC(2S)-2-[[1-[(1-ethylpyrrolidin-2-yl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid
SMILESCCN1CCCC1CN1CC(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1=O
InChIInChI=1S/C21H29N3O4/c1-2-23-10-6-9-17(23)14-24-13-16(12-19(24)25)20(26)22-18(21(27)28)11-15-7-4-3-5-8-15/h3-5,7-8,16-18H,2,6,9-14H2,1H3,(H,22,26)(H,27,28)/t16?,17?,18-/m0/s1
InChIKeyBTMDROSMRHQBQR-ABHNRTSZSA-N
MW387.48 g/mol
LogP1.13
Rot. Bonds8

About (2S)-2-[[1-[(1-ethylpyrrolidin-2-yl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid

(2S)-2-[[1-[(1-ethylpyrrolidin-2-yl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 119366459) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is (2S)-2-[[1-[(1-ethylpyrrolidin-2-yl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-[(1-ethylpyrrolidin-2-yl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID119366459
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Name(2S)-2-[[1-[(1-ethylpyrrolidin-2-yl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid
SMILESCCN1CCCC1CN1CC(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1=O
InChIInChI=1S/C21H29N3O4/c1-2-23-10-6-9-17(23)14-24-13-16(12-19(24)25)20(26)22-18(21(27)28)11-15-7-4-3-5-8-15/h3-5,7-8,16-18H,2,6,9-14H2,1H3,(H,22,26)(H,27,28)/t16?,17?,18-/m0/s1
InChIKeyBTMDROSMRHQBQR-ABHNRTSZSA-N
XLogP1.13
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[1-[(1-ethylpyrrolidin-2-yl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid
CID 119363378
(2S)-2-[[1-[(1-ethylpyrrolidin-2-yl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid
CID 119361052
(2R)-2-[[(3S)-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid
CID 97185645
(2S)-2-[[(3S)-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid
CID 125120295
N-[(2S)-1-aminopropan-2-yl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide;dihydrochloride
CID 120507176
(2S)-2-[[(3R)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid
CID 124605830
2-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid
CID 119165639
1-[(1-ethylpyrrolidin-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 168695738
(2R)-2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid
CID 119367466
1-[(1-ethylpyrrolidin-2-yl)methyl]-N-[2-(methylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 119500643
(2R)-2-[[(4S)-1-methyl-2-oxopiperidine-4-carbonyl]amino]-3-phenylpropanoic acid
CID 97215052
1-[(1-ethylpyrrolidin-2-yl)methyl]-N-(2-methylpiperidin-4-yl)-5-oxopyrrolidine-3-carboxamide;dihydrochloride
CID 120600386

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-[(1-ethylpyrrolidin-2-yl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[1-[(1-ethylpyrrolidin-2-yl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid (CID 119366459) is (2S)-2-[[1-[(1-ethylpyrrolidin-2-yl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[1-[(1-ethylpyrrolidin-2-yl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[1-[(1-ethylpyrrolidin-2-yl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid is CCN1CCCC1CN1CC(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1=O.
What is the InChIKey of (2S)-2-[[1-[(1-ethylpyrrolidin-2-yl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is BTMDROSMRHQBQR-ABHNRTSZSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-2-23-10-6-9-17(23)14-24-13-16(12-19(24)25)20(26)22-18(21(27)28)11-15-7-4-3-5-8-15/h3-5,7-8,16-18H,2,6,9-14H2,1H3,(H,22,26)(H,27,28)/t16?,17?,18-/m0/s1.
What are the key properties of (2S)-2-[[1-[(1-ethylpyrrolidin-2-yl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[1-[(1-ethylpyrrolidin-2-yl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 387.48 g/mol, XLogP of 1.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-[(1-ethylpyrrolidin-2-yl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 119366459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).