(2S)-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-1-[2-[2-(2-oxopropanimidoyl)anilino]acetyl]pyrrolidine-2-carboxamide

C21H26Cl2N4O3 — CID 130315189

IUPAC(2S)-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-1-[2-[2-(2-oxopropanimidoyl)anilino]acetyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\C(C)=O)c1ccccc1NCC(=O)N1CCC[C@H]1C(=O)N[C@H](C)[C@H]1CC1(Cl)Cl
InChIInChI=1S/C21H26Cl2N4O3/c1-12(15-10-21(15,22)23)26-20(30)17-8-5-9-27(17)18(29)11-25-16-7-4-3-6-14(16)19(24)13(2)28/h3-4,6-7,12,15,17,24-25H,5,8-11H2,1-2H3,(H,26,30)/b24-19+/t12-,15-,17+/m1/s1
InChIKeyLDJKUVCDQQKSOD-UHHIPILMSA-N
MW453.37 g/mol
LogP2.74
Rot. Bonds8

About (2S)-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-1-[2-[2-(2-oxopropanimidoyl)anilino]acetyl]pyrrolidine-2-carboxamide

(2S)-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-1-[2-[2-(2-oxopropanimidoyl)anilino]acetyl]pyrrolidine-2-carboxamide (PubChem CID 130315189) has the molecular formula C21H26Cl2N4O3 and a molecular weight of 453.37 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-1-[2-[2-(2-oxopropanimidoyl)anilino]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-1-[2-[2-(2-oxopropanimidoyl)anilino]acetyl]pyrrolidine-2-carboxamide
PubChem CID130315189
Molecular FormulaC21H26Cl2N4O3
Molecular Weight453.37 g/mol
Exact Mass452.14
IUPAC Name(2S)-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-1-[2-[2-(2-oxopropanimidoyl)anilino]acetyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\C(C)=O)c1ccccc1NCC(=O)N1CCC[C@H]1C(=O)N[C@H](C)[C@H]1CC1(Cl)Cl
InChIInChI=1S/C21H26Cl2N4O3/c1-12(15-10-21(15,22)23)26-20(30)17-8-5-9-27(17)18(29)11-25-16-7-4-3-6-14(16)19(24)13(2)28/h3-4,6-7,12,15,17,24-25H,5,8-11H2,1-2H3,(H,26,30)/b24-19+/t12-,15-,17+/m1/s1
InChIKeyLDJKUVCDQQKSOD-UHHIPILMSA-N
XLogP2.74
TPSA102.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.37
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(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
1-[2-[2-(2-amino-2-oxoethanimidoyl)-5-methylanilino]acetyl]-N-[(2,2-dichlorocyclopropyl)methyl]pyrrolidine-2-carboxamide
CID 123685079
(2S)-N-[(2,2-dimethylcyclopropyl)methyl]-1-[2-[[3-(2-oxopropanimidoyl)-2-pyridinyl]amino]acetyl]pyrrolidine-2-carboxamide
CID 130315309
(2S,4R)-4-fluoro-1-[2-[2-(2-oxopropanimidoyl)anilino]acetyl]-N-[(1R,2S)-2-phenylcyclopropyl]pyrrolidine-2-carboxamide
CID 90063356
1-[2-[2-(2-amino-2-oxoethanimidoyl)-4-methylanilino]acetyl]-N-(3,3-dimethylcyclohexyl)pyrrolidine-2-carboxamide
CID 123421275
1-[2-(2-methoxyanilino)acetyl]pyrrolidine-2-carboxylic acid
CID 119356018
(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
[2-oxo-2-[2-[[phenyl-(4-propan-2-ylphenyl)methyl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamic acid
CID 175570339
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)-1-(2-acetamidoacetyl)-N-[(2S)-1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 126704535

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-1-[2-[2-(2-oxopropanimidoyl)anilino]acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-1-[2-[2-(2-oxopropanimidoyl)anilino]acetyl]pyrrolidine-2-carboxamide (CID 130315189) is (2S)-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-1-[2-[2-(2-oxopropanimidoyl)anilino]acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-1-[2-[2-(2-oxopropanimidoyl)anilino]acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-1-[2-[2-(2-oxopropanimidoyl)anilino]acetyl]pyrrolidine-2-carboxamide is [H]/N=C(\C(C)=O)c1ccccc1NCC(=O)N1CCC[C@H]1C(=O)N[C@H](C)[C@H]1CC1(Cl)Cl.
What is the InChIKey of (2S)-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-1-[2-[2-(2-oxopropanimidoyl)anilino]acetyl]pyrrolidine-2-carboxamide?
The InChIKey is LDJKUVCDQQKSOD-UHHIPILMSA-N. The full InChI is InChI=1S/C21H26Cl2N4O3/c1-12(15-10-21(15,22)23)26-20(30)17-8-5-9-27(17)18(29)11-25-16-7-4-3-6-14(16)19(24)13(2)28/h3-4,6-7,12,15,17,24-25H,5,8-11H2,1-2H3,(H,26,30)/b24-19+/t12-,15-,17+/m1/s1.
What are the key properties of (2S)-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-1-[2-[2-(2-oxopropanimidoyl)anilino]acetyl]pyrrolidine-2-carboxamide?
(2S)-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-1-[2-[2-(2-oxopropanimidoyl)anilino]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 453.37 g/mol, XLogP of 2.74, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-1-[2-[2-(2-oxopropanimidoyl)anilino]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 130315189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).