1-[2-[2-(2-amino-2-oxoethanimidoyl)-4-methylanilino]acetyl]-N-(3,3-dimethylcyclohexyl)pyrrolidine-2-carboxamide

C24H35N5O3 — CID 123421275

IUPAC1-[2-[2-(2-amino-2-oxoethanimidoyl)-4-methylanilino]acetyl]-N-(3,3-dimethylcyclohexyl)pyrrolidine-2-carboxamide
SMILES[H]/N=C(\C(N)=O)c1cc(C)ccc1NCC(=O)N1CCCC1C(=O)NC1CCCC(C)(C)C1
InChIInChI=1S/C24H35N5O3/c1-15-8-9-18(17(12-15)21(25)22(26)31)27-14-20(30)29-11-5-7-19(29)23(32)28-16-6-4-10-24(2,3)13-16/h8-9,12,16,19,25,27H,4-7,10-11,13-14H2,1-3H3,(H2,26,31)(H,28,32)/b25-21-
InChIKeyWUQUIVHOPMVURX-DAFNUICNSA-N
MW441.58 g/mol
LogP2.34
Rot. Bonds7

About 1-[2-[2-(2-amino-2-oxoethanimidoyl)-4-methylanilino]acetyl]-N-(3,3-dimethylcyclohexyl)pyrrolidine-2-carboxamide

1-[2-[2-(2-amino-2-oxoethanimidoyl)-4-methylanilino]acetyl]-N-(3,3-dimethylcyclohexyl)pyrrolidine-2-carboxamide (PubChem CID 123421275) has the molecular formula C24H35N5O3 and a molecular weight of 441.58 g/mol. Its IUPAC name is 1-[2-[2-(2-amino-2-oxoethanimidoyl)-4-methylanilino]acetyl]-N-(3,3-dimethylcyclohexyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-[2-(2-amino-2-oxoethanimidoyl)-4-methylanilino]acetyl]-N-(3,3-dimethylcyclohexyl)pyrrolidine-2-carboxamide
PubChem CID123421275
Molecular FormulaC24H35N5O3
Molecular Weight441.58 g/mol
Exact Mass441.27
IUPAC Name1-[2-[2-(2-amino-2-oxoethanimidoyl)-4-methylanilino]acetyl]-N-(3,3-dimethylcyclohexyl)pyrrolidine-2-carboxamide
SMILES[H]/N=C(\C(N)=O)c1cc(C)ccc1NCC(=O)N1CCCC1C(=O)NC1CCCC(C)(C)C1
InChIInChI=1S/C24H35N5O3/c1-15-8-9-18(17(12-15)21(25)22(26)31)27-14-20(30)29-11-5-7-19(29)23(32)28-16-6-4-10-24(2,3)13-16/h8-9,12,16,19,25,27H,4-7,10-11,13-14H2,1-3H3,(H2,26,31)(H,28,32)/b25-21-
InChIKeyWUQUIVHOPMVURX-DAFNUICNSA-N
XLogP2.34
TPSA128.38 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[2-(2-amino-2-oxoethanimidoyl)-5-methylanilino]acetyl]-N-[(2,2-dichlorocyclopropyl)methyl]pyrrolidine-2-carboxamide
CID 123685079
(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
1-[2-[[4-(2-amino-2-oxoethanimidoyl)-6-methyl-3-pyridinyl]amino]acetyl]-N-(3,3-dimethylpiperidin-1-yl)-4-ethylpyrrolidine-2-carboxamide
CID 123991255
(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,4R)-1-[2-[2-(2-amino-2-oxoethanimidoyl)anilino]acetyl]-4-methyl-N-(3-methylcyclohex-2-en-1-yl)pyrrolidine-2-carboxamide
CID 90063252
N-(3,3-dimethylcyclopentyl)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide
CID 115881812
(2S)-N-[(2,2-dimethylcyclopropyl)methyl]-1-[2-[[3-(2-oxopropanimidoyl)-2-pyridinyl]amino]acetyl]pyrrolidine-2-carboxamide
CID 130315309
1-(2-bromo-5-methylbenzoyl)-N-cyclopropylpyrrolidine-2-carboxamide
CID 80973644
N-cyclopropyl-1-[3-(2,4-dimethylphenyl)propanoyl]pyrrolidine-2-carboxamide
CID 86924438
1-[2-[[3-(2-aminoethanimidoyl)-4-pyridinyl]amino]acetyl]pyrrolidine-2-carboxamide
CID 123190734
N-cyclopentyl-1-(4-methylbenzoyl)pyrrolidine-2-carboxamide
CID 53015958

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2-amino-2-oxoethanimidoyl)-4-methylanilino]acetyl]-N-(3,3-dimethylcyclohexyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-[2-(2-amino-2-oxoethanimidoyl)-4-methylanilino]acetyl]-N-(3,3-dimethylcyclohexyl)pyrrolidine-2-carboxamide (CID 123421275) is 1-[2-[2-(2-amino-2-oxoethanimidoyl)-4-methylanilino]acetyl]-N-(3,3-dimethylcyclohexyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-[2-(2-amino-2-oxoethanimidoyl)-4-methylanilino]acetyl]-N-(3,3-dimethylcyclohexyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-[2-(2-amino-2-oxoethanimidoyl)-4-methylanilino]acetyl]-N-(3,3-dimethylcyclohexyl)pyrrolidine-2-carboxamide is [H]/N=C(\C(N)=O)c1cc(C)ccc1NCC(=O)N1CCCC1C(=O)NC1CCCC(C)(C)C1.
What is the InChIKey of 1-[2-[2-(2-amino-2-oxoethanimidoyl)-4-methylanilino]acetyl]-N-(3,3-dimethylcyclohexyl)pyrrolidine-2-carboxamide?
The InChIKey is WUQUIVHOPMVURX-DAFNUICNSA-N. The full InChI is InChI=1S/C24H35N5O3/c1-15-8-9-18(17(12-15)21(25)22(26)31)27-14-20(30)29-11-5-7-19(29)23(32)28-16-6-4-10-24(2,3)13-16/h8-9,12,16,19,25,27H,4-7,10-11,13-14H2,1-3H3,(H2,26,31)(H,28,32)/b25-21-.
What are the key properties of 1-[2-[2-(2-amino-2-oxoethanimidoyl)-4-methylanilino]acetyl]-N-(3,3-dimethylcyclohexyl)pyrrolidine-2-carboxamide?
1-[2-[2-(2-amino-2-oxoethanimidoyl)-4-methylanilino]acetyl]-N-(3,3-dimethylcyclohexyl)pyrrolidine-2-carboxamide has a molecular weight of 441.58 g/mol, XLogP of 2.34, 7 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)-4-methylanilino]acetyl]-N-(3,3-dimethylcyclohexyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 123421275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).