(2S)-1-[3-benzyl-2-methyl-6-(2-methylpropanoylamino)benzimidazole-4-carbonyl]pyrrolidine-2-carboxamide

C25H29N5O3 — CID 42170662

IUPAC(2S)-1-[3-benzyl-2-methyl-6-(2-methylpropanoylamino)benzimidazole-4-carbonyl]pyrrolidine-2-carboxamide
SMILESCc1nc2cc(NC(=O)C(C)C)cc(C(=O)N3CCC[C@H]3C(N)=O)c2n1Cc1ccccc1
InChIInChI=1S/C25H29N5O3/c1-15(2)24(32)28-18-12-19(25(33)29-11-7-10-21(29)23(26)31)22-20(13-18)27-16(3)30(22)14-17-8-5-4-6-9-17/h4-6,8-9,12-13,15,21H,7,10-11,14H2,1-3H3,(H2,26,31)(H,28,32)/t21-/m0/s1
InChIKeyJQJOHJKIVSHZCM-NRFANRHFSA-N
MW447.54 g/mol
LogP3.08
Rot. Bonds6

About (2S)-1-[3-benzyl-2-methyl-6-(2-methylpropanoylamino)benzimidazole-4-carbonyl]pyrrolidine-2-carboxamide

(2S)-1-[3-benzyl-2-methyl-6-(2-methylpropanoylamino)benzimidazole-4-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 42170662) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is (2S)-1-[3-benzyl-2-methyl-6-(2-methylpropanoylamino)benzimidazole-4-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[3-benzyl-2-methyl-6-(2-methylpropanoylamino)benzimidazole-4-carbonyl]pyrrolidine-2-carboxamide
PubChem CID42170662
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Name(2S)-1-[3-benzyl-2-methyl-6-(2-methylpropanoylamino)benzimidazole-4-carbonyl]pyrrolidine-2-carboxamide
SMILESCc1nc2cc(NC(=O)C(C)C)cc(C(=O)N3CCC[C@H]3C(N)=O)c2n1Cc1ccccc1
InChIInChI=1S/C25H29N5O3/c1-15(2)24(32)28-18-12-19(25(33)29-11-7-10-21(29)23(26)31)22-20(13-18)27-16(3)30(22)14-17-8-5-4-6-9-17/h4-6,8-9,12-13,15,21H,7,10-11,14H2,1-3H3,(H2,26,31)(H,28,32)/t21-/m0/s1
InChIKeyJQJOHJKIVSHZCM-NRFANRHFSA-N
XLogP3.08
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[3-benzyl-2-methyl-6-(2-methylpropanoylamino)benzimidazole-4-carbonyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

methyl (2S)-1-[3-benzyl-2-methyl-6-(2-methylpropanoylamino)benzimidazole-4-carbonyl]pyrrolidine-2-carboxylate
CID 42164372
3-benzyl-N-(cyclopropylmethyl)-2-methyl-6-(2-methylpropanoylamino)benzimidazole-4-carboxamide
CID 42276090
3-benzyl-2-methyl-6-(2-methylpropanoylamino)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]benzimidazole-4-carboxamide
CID 42276187
3-benzyl-2-methyl-6-(2-methylpropanoylamino)-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]benzimidazole-4-carboxamide
CID 45182826
1-(1-benzylindole-2-carbonyl)pyrrolidine-2-carboxamide
CID 56726565
2-[2-(2-carbamoylpyrrolidin-1-yl)-2-oxoethyl]benzoic acid
CID 71692047
(2R)-1-N-[2-(2-methylbenzimidazol-1-yl)ethyl]pyrrolidine-1,2-dicarboxamide
CID 94516578
2-(2-carbamoylpyrrolidine-1-carbonyl)benzoic acid
CID 43396532
1-[(2S)-2-[(2R)-1-benzylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-methylpropan-1-one
CID 95160990
1-(2-anilinoacetyl)pyrrolidine-2-carboxamide
CID 60860590
(2S)-1-[[3-[[(2R)-2-phenoxypropanoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 124828194
(2R)-1-benzylpyrrolidine-2-carboxamide;hydrochloride
CID 141477985

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-benzyl-2-methyl-6-(2-methylpropanoylamino)benzimidazole-4-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[3-benzyl-2-methyl-6-(2-methylpropanoylamino)benzimidazole-4-carbonyl]pyrrolidine-2-carboxamide (CID 42170662) is (2S)-1-[3-benzyl-2-methyl-6-(2-methylpropanoylamino)benzimidazole-4-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[3-benzyl-2-methyl-6-(2-methylpropanoylamino)benzimidazole-4-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[3-benzyl-2-methyl-6-(2-methylpropanoylamino)benzimidazole-4-carbonyl]pyrrolidine-2-carboxamide is Cc1nc2cc(NC(=O)C(C)C)cc(C(=O)N3CCC[C@H]3C(N)=O)c2n1Cc1ccccc1.
What is the InChIKey of (2S)-1-[3-benzyl-2-methyl-6-(2-methylpropanoylamino)benzimidazole-4-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is JQJOHJKIVSHZCM-NRFANRHFSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-15(2)24(32)28-18-12-19(25(33)29-11-7-10-21(29)23(26)31)22-20(13-18)27-16(3)30(22)14-17-8-5-4-6-9-17/h4-6,8-9,12-13,15,21H,7,10-11,14H2,1-3H3,(H2,26,31)(H,28,32)/t21-/m0/s1.
What are the key properties of (2S)-1-[3-benzyl-2-methyl-6-(2-methylpropanoylamino)benzimidazole-4-carbonyl]pyrrolidine-2-carboxamide?
(2S)-1-[3-benzyl-2-methyl-6-(2-methylpropanoylamino)benzimidazole-4-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 447.54 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-benzyl-2-methyl-6-(2-methylpropanoylamino)benzimidazole-4-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 42170662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).