methyl (2S)-2-[[(2S)-4-methyl-2-[[4-(trifluoromethoxy)-1H-benzimidazole-2-carbonyl]amino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate

C23H28F3N5O6 — CID 162479433

IUPACmethyl (2S)-2-[[(2S)-4-methyl-2-[[4-(trifluoromethoxy)-1H-benzimidazole-2-carbonyl]amino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
SMILESCOC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)c1nc2c(OC(F)(F)F)cccc2[nH]1
InChIInChI=1S/C23H28F3N5O6/c1-11(2)9-14(20(33)30-15(22(35)36-3)10-12-7-8-27-19(12)32)29-21(34)18-28-13-5-4-6-16(17(13)31-18)37-23(24,25)26/h4-6,11-12,14-15H,7-10H2,1-3H3,(H,27,32)(H,28,31)(H,29,34)(H,30,33)/t12-,14-,15-/m0/s1
InChIKeyASZOKRUJFLLVRA-QEJZJMRPSA-N
MW527.50 g/mol
LogP1.79
Rot. Bonds10

About methyl (2S)-2-[[(2S)-4-methyl-2-[[4-(trifluoromethoxy)-1H-benzimidazole-2-carbonyl]amino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate

methyl (2S)-2-[[(2S)-4-methyl-2-[[4-(trifluoromethoxy)-1H-benzimidazole-2-carbonyl]amino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate (PubChem CID 162479433) has the molecular formula C23H28F3N5O6 and a molecular weight of 527.50 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-4-methyl-2-[[4-(trifluoromethoxy)-1H-benzimidazole-2-carbonyl]amino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-4-methyl-2-[[4-(trifluoromethoxy)-1H-benzimidazole-2-carbonyl]amino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
PubChem CID162479433
Molecular FormulaC23H28F3N5O6
Molecular Weight527.50 g/mol
Exact Mass527.20
IUPAC Namemethyl (2S)-2-[[(2S)-4-methyl-2-[[4-(trifluoromethoxy)-1H-benzimidazole-2-carbonyl]amino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
SMILESCOC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)c1nc2c(OC(F)(F)F)cccc2[nH]1
InChIInChI=1S/C23H28F3N5O6/c1-11(2)9-14(20(33)30-15(22(35)36-3)10-12-7-8-27-19(12)32)29-21(34)18-28-13-5-4-6-16(17(13)31-18)37-23(24,25)26/h4-6,11-12,14-15H,7-10H2,1-3H3,(H,27,32)(H,28,31)(H,29,34)(H,30,33)/t12-,14-,15-/m0/s1
InChIKeyASZOKRUJFLLVRA-QEJZJMRPSA-N
XLogP1.79
TPSA151.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.50
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-2-[[(2S)-4-methyl-2-[[4-(trifluoromethoxy)-1H-benzimidazole-2-carbonyl]amino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate with MolForge

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Related Compounds

methyl (2S)-2-[[(2S)-2,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 158532363
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-[1-[[1-amino-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 166840713
phosphono (2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 166948717
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-[4-methyl-1-[[1-(methylideneamino)-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide
CID 166749433
(2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid
CID 156847051
methyl (2S)-2-[[(2S)-2-[[2-[hydroxy(methyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 166840505
N-[1-[[4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 166744875
N-[(2R)-1-[[(2S)-4-hydroxy-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 166611577
methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 90368691
[3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] hydrogen carbonate
CID 175250674

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-4-methyl-2-[[4-(trifluoromethoxy)-1H-benzimidazole-2-carbonyl]amino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate?
The IUPAC name of 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) is methyl (2S)-2-[[(2S)-4-methyl-2-[[4-(trifluoromethoxy)-1H-benzimidazole-2-carbonyl]amino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-4-methyl-2-[[4-(trifluoromethoxy)-1H-benzimidazole-2-carbonyl]amino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-4-methyl-2-[[4-(trifluoromethoxy)-1H-benzimidazole-2-carbonyl]amino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate is COC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)c1nc2c(OC(F)(F)F)cccc2[nH]1.
What is the InChIKey of methyl (2S)-2-[[(2S)-4-methyl-2-[[4-(trifluoromethoxy)-1H-benzimidazole-2-carbonyl]amino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate?
The InChIKey is ASZOKRUJFLLVRA-QEJZJMRPSA-N. The full InChI is InChI=1S/C23H28F3N5O6/c1-11(2)9-14(20(33)30-15(22(35)36-3)10-12-7-8-27-19(12)32)29-21(34)18-28-13-5-4-6-16(17(13)31-18)37-23(24,25)26/h4-6,11-12,14-15H,7-10H2,1-3H3,(H,27,32)(H,28,31)(H,29,34)(H,30,33)/t12-,14-,15-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-4-methyl-2-[[4-(trifluoromethoxy)-1H-benzimidazole-2-carbonyl]amino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate?
methyl (2S)-2-[[(2S)-4-methyl-2-[[4-(trifluoromethoxy)-1H-benzimidazole-2-carbonyl]amino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate has a molecular weight of 527.50 g/mol, XLogP of 1.79, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-4-methyl-2-[[4-(trifluoromethoxy)-1H-benzimidazole-2-carbonyl]amino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate is sourced from PubChem (CID 162479433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).