N-[4-methyl-1-[[1-(methylideneamino)-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide

C22H30N6O3 — CID 166749433

IUPACN-[4-methyl-1-[[1-(methylideneamino)-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide
SMILESC=NCC(CC1CCNC1=O)NC(=O)C(CC(C)C)NC(=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H30N6O3/c1-13(2)10-18(28-22(31)19-26-16-6-4-5-7-17(16)27-19)21(30)25-15(12-23-3)11-14-8-9-24-20(14)29/h4-7,13-15,18H,3,8-12H2,1-2H3,(H,24,29)(H,25,30)(H,26,27)(H,28,31)
InChIKeyLVTSROWRUKKXKC-UHFFFAOYSA-N
MW426.52 g/mol
LogP1.42
Rot. Bonds10

About N-[4-methyl-1-[[1-(methylideneamino)-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide

N-[4-methyl-1-[[1-(methylideneamino)-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide (PubChem CID 166749433) has the molecular formula C22H30N6O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is N-[4-methyl-1-[[1-(methylideneamino)-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-1-[[1-(methylideneamino)-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide
PubChem CID166749433
Molecular FormulaC22H30N6O3
Molecular Weight426.52 g/mol
Exact Mass426.24
IUPAC NameN-[4-methyl-1-[[1-(methylideneamino)-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide
SMILESC=NCC(CC1CCNC1=O)NC(=O)C(CC(C)C)NC(=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H30N6O3/c1-13(2)10-18(28-22(31)19-26-16-6-4-5-7-17(16)27-19)21(30)25-15(12-23-3)11-14-8-9-24-20(14)29/h4-7,13-15,18H,3,8-12H2,1-2H3,(H,24,29)(H,25,30)(H,26,27)(H,28,31)
InChIKeyLVTSROWRUKKXKC-UHFFFAOYSA-N
XLogP1.42
TPSA128.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 51.42
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

N-[(2S)-4-methyl-1-[[(2S)-1-nitroso-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide
CID 162466359
N-[1-[2-(2-chloro-2-fluoroacetyl)-2-[(2-oxopyrrolidin-3-yl)methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide
CID 162739217
(2R)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-4-methylpentanamide
CID 158424340
methyl (2S)-2-[[(2R)-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 158424341
N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-benzimidazole-2-carboxamide
CID 164544191
ethyl (E)-4-(1H-benzimidazole-2-carbonylamino)-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
CID 20595618
methyl (2S)-2-[[(2S)-4-methyl-2-[[4-(trifluoromethoxy)-1H-benzimidazole-2-carbonyl]amino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 162479433
(3S)-3-[(2S)-2-amino-3-(1H-benzimidazol-2-yl)-3-oxopropyl]pyrrolidin-2-one
CID 162695418
4-fluoro-N-[(2S)-1-[[1-hydroxy-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
CID 166157014
N-[(2S)-1-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide;ethane
CID 166156990
N-[(2S)-1-[[4-(cyclohexylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoxaline-2-carboxamide
CID 166684738
N-[1-[[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxo-1H-pyridin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide
CID 169306714

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-1-[[1-(methylideneamino)-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide?
The IUPAC name of N-[4-methyl-1-[[1-(methylideneamino)-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide (CID 166749433) is N-[4-methyl-1-[[1-(methylideneamino)-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide.
What is the SMILES notation for N-[4-methyl-1-[[1-(methylideneamino)-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide?
The canonical SMILES for N-[4-methyl-1-[[1-(methylideneamino)-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide is C=NCC(CC1CCNC1=O)NC(=O)C(CC(C)C)NC(=O)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[4-methyl-1-[[1-(methylideneamino)-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide?
The InChIKey is LVTSROWRUKKXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O3/c1-13(2)10-18(28-22(31)19-26-16-6-4-5-7-17(16)27-19)21(30)25-15(12-23-3)11-14-8-9-24-20(14)29/h4-7,13-15,18H,3,8-12H2,1-2H3,(H,24,29)(H,25,30)(H,26,27)(H,28,31).
What are the key properties of N-[4-methyl-1-[[1-(methylideneamino)-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide?
N-[4-methyl-1-[[1-(methylideneamino)-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide has a molecular weight of 426.52 g/mol, XLogP of 1.42, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-1-[[1-(methylideneamino)-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide is sourced from PubChem (CID 166749433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).