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

C26H30N4O4 — CID 42164372

IUPACmethyl (2S)-1-[3-benzyl-2-methyl-6-(2-methylpropanoylamino)benzimidazole-4-carbonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)c1cc(NC(=O)C(C)C)cc2nc(C)n(Cc3ccccc3)c12
InChIInChI=1S/C26H30N4O4/c1-16(2)24(31)28-19-13-20(25(32)29-12-8-11-22(29)26(33)34-4)23-21(14-19)27-17(3)30(23)15-18-9-6-5-7-10-18/h5-7,9-10,13-14,16,22H,8,11-12,15H2,1-4H3,(H,28,31)/t22-/m0/s1
InChIKeyJOUVQDSNPZMFQS-QFIPXVFZSA-N
MW462.55 g/mol
LogP3.77
Rot. Bonds6

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

methyl (2S)-1-[3-benzyl-2-methyl-6-(2-methylpropanoylamino)benzimidazole-4-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 42164372) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is methyl (2S)-1-[3-benzyl-2-methyl-6-(2-methylpropanoylamino)benzimidazole-4-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[3-benzyl-2-methyl-6-(2-methylpropanoylamino)benzimidazole-4-carbonyl]pyrrolidine-2-carboxylate
PubChem CID42164372
Molecular FormulaC26H30N4O4
Molecular Weight462.55 g/mol
Exact Mass462.23
IUPAC Namemethyl (2S)-1-[3-benzyl-2-methyl-6-(2-methylpropanoylamino)benzimidazole-4-carbonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)c1cc(NC(=O)C(C)C)cc2nc(C)n(Cc3ccccc3)c12
InChIInChI=1S/C26H30N4O4/c1-16(2)24(31)28-19-13-20(25(32)29-12-8-11-22(29)26(33)34-4)23-21(14-19)27-17(3)30(23)15-18-9-6-5-7-10-18/h5-7,9-10,13-14,16,22H,8,11-12,15H2,1-4H3,(H,28,31)/t22-/m0/s1
InChIKeyJOUVQDSNPZMFQS-QFIPXVFZSA-N
XLogP3.77
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(2S)-1-[3-benzyl-2-methyl-6-(2-methylpropanoylamino)benzimidazole-4-carbonyl]pyrrolidine-2-carboxamide
CID 42170662
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
methyl 1-[2-(propan-2-ylamino)benzoyl]pyrrolidine-2-carboxylate
CID 63107678
methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
methyl 1-(2-chlorobenzoyl)piperidine-2-carboxylate
CID 115280036
1-[(2S)-2-[(2R)-1-benzylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-methylpropan-1-one
CID 95160990
methyl 1-[3-[[(2S)-2-aminopropanoyl]amino]benzoyl]piperidine-2-carboxylate
CID 119322240
methyl 1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 61163138
methyl 1-[3-[[2-methyl-3-(methylamino)propanoyl]amino]benzoyl]piperidine-2-carboxylate
CID 119781239
methyl 1-benzylpiperidine-2-carboxylate
CID 10443988
methyl 1-(2,3-dichlorobenzoyl)pyrrolidine-2-carboxylate
CID 43410027

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[3-benzyl-2-methyl-6-(2-methylpropanoylamino)benzimidazole-4-carbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[3-benzyl-2-methyl-6-(2-methylpropanoylamino)benzimidazole-4-carbonyl]pyrrolidine-2-carboxylate (CID 42164372) is methyl (2S)-1-[3-benzyl-2-methyl-6-(2-methylpropanoylamino)benzimidazole-4-carbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[3-benzyl-2-methyl-6-(2-methylpropanoylamino)benzimidazole-4-carbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[3-benzyl-2-methyl-6-(2-methylpropanoylamino)benzimidazole-4-carbonyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)c1cc(NC(=O)C(C)C)cc2nc(C)n(Cc3ccccc3)c12.
What is the InChIKey of methyl (2S)-1-[3-benzyl-2-methyl-6-(2-methylpropanoylamino)benzimidazole-4-carbonyl]pyrrolidine-2-carboxylate?
The InChIKey is JOUVQDSNPZMFQS-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H30N4O4/c1-16(2)24(31)28-19-13-20(25(32)29-12-8-11-22(29)26(33)34-4)23-21(14-19)27-17(3)30(23)15-18-9-6-5-7-10-18/h5-7,9-10,13-14,16,22H,8,11-12,15H2,1-4H3,(H,28,31)/t22-/m0/s1.
What are the key properties of methyl (2S)-1-[3-benzyl-2-methyl-6-(2-methylpropanoylamino)benzimidazole-4-carbonyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[3-benzyl-2-methyl-6-(2-methylpropanoylamino)benzimidazole-4-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 462.55 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[3-benzyl-2-methyl-6-(2-methylpropanoylamino)benzimidazole-4-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 42164372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).