1-[2-[2-(2-amino-2-oxoethanimidoyl)-5-methylanilino]acetyl]-N-[(2,2-dichlorocyclopropyl)methyl]pyrrolidine-2-carboxamide

C20H25Cl2N5O3 — CID 123685079

IUPAC1-[2-[2-(2-amino-2-oxoethanimidoyl)-5-methylanilino]acetyl]-N-[(2,2-dichlorocyclopropyl)methyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\C(N)=O)c1ccc(C)cc1NCC(=O)N1CCCC1C(=O)NCC1CC1(Cl)Cl
InChIInChI=1S/C20H25Cl2N5O3/c1-11-4-5-13(17(23)18(24)29)14(7-11)25-10-16(28)27-6-2-3-15(27)19(30)26-9-12-8-20(12,21)22/h4-5,7,12,15,23,25H,2-3,6,8-10H2,1H3,(H2,24,29)(H,26,30)/b23-17-
InChIKeyDVTLURDSFZEUGN-QJOMJCCJSA-N
MW454.36 g/mol
LogP1.56
Rot. Bonds8

About 1-[2-[2-(2-amino-2-oxoethanimidoyl)-5-methylanilino]acetyl]-N-[(2,2-dichlorocyclopropyl)methyl]pyrrolidine-2-carboxamide

1-[2-[2-(2-amino-2-oxoethanimidoyl)-5-methylanilino]acetyl]-N-[(2,2-dichlorocyclopropyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 123685079) has the molecular formula C20H25Cl2N5O3 and a molecular weight of 454.36 g/mol. Its IUPAC name is 1-[2-[2-(2-amino-2-oxoethanimidoyl)-5-methylanilino]acetyl]-N-[(2,2-dichlorocyclopropyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-[2-(2-amino-2-oxoethanimidoyl)-5-methylanilino]acetyl]-N-[(2,2-dichlorocyclopropyl)methyl]pyrrolidine-2-carboxamide
PubChem CID123685079
Molecular FormulaC20H25Cl2N5O3
Molecular Weight454.36 g/mol
Exact Mass453.13
IUPAC Name1-[2-[2-(2-amino-2-oxoethanimidoyl)-5-methylanilino]acetyl]-N-[(2,2-dichlorocyclopropyl)methyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\C(N)=O)c1ccc(C)cc1NCC(=O)N1CCCC1C(=O)NCC1CC1(Cl)Cl
InChIInChI=1S/C20H25Cl2N5O3/c1-11-4-5-13(17(23)18(24)29)14(7-11)25-10-16(28)27-6-2-3-15(27)19(30)26-9-12-8-20(12,21)22/h4-5,7,12,15,23,25H,2-3,6,8-10H2,1H3,(H2,24,29)(H,26,30)/b23-17-
InChIKeyDVTLURDSFZEUGN-QJOMJCCJSA-N
XLogP1.56
TPSA128.38 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.36
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[2-[2-(2-amino-2-oxoethanimidoyl)-5-chloroanilino]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-2,3-dihydropyrrole-2-carboxamide
CID 90067127
1-[2-[2-(2-amino-2-oxoethanimidoyl)-4-methylanilino]acetyl]-N-(3,3-dimethylcyclohexyl)pyrrolidine-2-carboxamide
CID 123421275
(1R,2S,5S)-3-[2-[2-(2-amino-2-oxoethanimidoyl)anilino]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 130315237
(2S)-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-1-[2-[2-(2-oxopropanimidoyl)anilino]acetyl]pyrrolidine-2-carboxamide
CID 130315189
(2S)-N-[(2,2-dimethylcyclopropyl)methyl]-1-[2-[[3-(2-oxopropanimidoyl)-2-pyridinyl]amino]acetyl]pyrrolidine-2-carboxamide
CID 130315309
(2S)-1-[2-[[4-(2-amino-2-oxoethanimidoyl)-6-methyl-3-pyridinyl]amino]acetyl]-N-[(1R,2S)-2-(2-fluorophenyl)cyclopropyl]pyrrolidine-2-carboxamide
CID 90063850
(2S)-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-1-[2-[4-[(1,5-dimethylpyrazol-3-yl)methoxy]-2-(2-oxopropanimidoyl)anilino]acetyl]pyrrolidine-2-carboxamide
CID 130315255
N-[1-(2,2-dichlorocyclopropyl)ethyl]-1-[2-[4-[(1,5-dimethylpyrazol-3-yl)methoxy]-2-(2-oxopropanimidoyl)anilino]acetyl]pyrrolidine-2-carboxamide
CID 123174486
(2S)-1-acetyl-N-[2-(ethylamino)-4-methylphenyl]pyrrolidine-2-carboxamide
CID 99833431
1-[2-[[3-(2-aminoethanimidoyl)-4-pyridinyl]amino]acetyl]pyrrolidine-2-carboxamide
CID 123190734
(2S,4R)-1-[2-[2-(2-amino-2-oxoethanimidoyl)anilino]acetyl]-4-methyl-N-(3-methylcyclohex-2-en-1-yl)pyrrolidine-2-carboxamide
CID 90063252
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(2-cyclopentylacetyl)pyrrolidine-2-carboxamide
CID 45139988

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2-amino-2-oxoethanimidoyl)-5-methylanilino]acetyl]-N-[(2,2-dichlorocyclopropyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-[2-(2-amino-2-oxoethanimidoyl)-5-methylanilino]acetyl]-N-[(2,2-dichlorocyclopropyl)methyl]pyrrolidine-2-carboxamide (CID 123685079) is 1-[2-[2-(2-amino-2-oxoethanimidoyl)-5-methylanilino]acetyl]-N-[(2,2-dichlorocyclopropyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-[2-(2-amino-2-oxoethanimidoyl)-5-methylanilino]acetyl]-N-[(2,2-dichlorocyclopropyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-[2-(2-amino-2-oxoethanimidoyl)-5-methylanilino]acetyl]-N-[(2,2-dichlorocyclopropyl)methyl]pyrrolidine-2-carboxamide is [H]/N=C(\C(N)=O)c1ccc(C)cc1NCC(=O)N1CCCC1C(=O)NCC1CC1(Cl)Cl.
What is the InChIKey of 1-[2-[2-(2-amino-2-oxoethanimidoyl)-5-methylanilino]acetyl]-N-[(2,2-dichlorocyclopropyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is DVTLURDSFZEUGN-QJOMJCCJSA-N. The full InChI is InChI=1S/C20H25Cl2N5O3/c1-11-4-5-13(17(23)18(24)29)14(7-11)25-10-16(28)27-6-2-3-15(27)19(30)26-9-12-8-20(12,21)22/h4-5,7,12,15,23,25H,2-3,6,8-10H2,1H3,(H2,24,29)(H,26,30)/b23-17-.
What are the key properties of 1-[2-[2-(2-amino-2-oxoethanimidoyl)-5-methylanilino]acetyl]-N-[(2,2-dichlorocyclopropyl)methyl]pyrrolidine-2-carboxamide?
1-[2-[2-(2-amino-2-oxoethanimidoyl)-5-methylanilino]acetyl]-N-[(2,2-dichlorocyclopropyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 454.36 g/mol, XLogP of 1.56, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2-amino-2-oxoethanimidoyl)-5-methylanilino]acetyl]-N-[(2,2-dichlorocyclopropyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 123685079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).