[1-[[(2R)-1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl-[(2S)-3,3-dimethylbutan-2-yl]carbamic acid

C29H34F2N6O4S — CID 90045285

IUPAC[1-[[(2R)-1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl-[(2S)-3,3-dimethylbutan-2-yl]carbamic acid
SMILESC[C@H](N(Cc1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2C[C@H]1CCCN1C(=O)CC#N)C(=O)O)C(C)(C)C
InChIInChI=1S/C29H34F2N6O4S/c1-17(29(2,3)4)36(28(40)41)15-18-7-8-21-20(14-18)33-27(34-26(39)23-10-9-22(42-23)25(30)31)37(21)16-19-6-5-13-35(19)24(38)11-12-32/h7-10,14,17,19,25H,5-6,11,13,15-16H2,1-4H3,(H,40,41)(H,33,34,39)/t17-,19+/m0/s1
InChIKeyNWLZSVRANPBAGF-PKOBYXMFSA-N
MW600.69 g/mol
LogP6.11
Rot. Bonds9

About [1-[[(2R)-1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl-[(2S)-3,3-dimethylbutan-2-yl]carbamic acid

[1-[[(2R)-1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl-[(2S)-3,3-dimethylbutan-2-yl]carbamic acid (PubChem CID 90045285) has the molecular formula C29H34F2N6O4S and a molecular weight of 600.69 g/mol. Its IUPAC name is [1-[[(2R)-1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl-[(2S)-3,3-dimethylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[[(2R)-1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl-[(2S)-3,3-dimethylbutan-2-yl]carbamic acid
PubChem CID90045285
Molecular FormulaC29H34F2N6O4S
Molecular Weight600.69 g/mol
Exact Mass600.23
IUPAC Name[1-[[(2R)-1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl-[(2S)-3,3-dimethylbutan-2-yl]carbamic acid
SMILESC[C@H](N(Cc1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2C[C@H]1CCCN1C(=O)CC#N)C(=O)O)C(C)(C)C
InChIInChI=1S/C29H34F2N6O4S/c1-17(29(2,3)4)36(28(40)41)15-18-7-8-21-20(14-18)33-27(34-26(39)23-10-9-22(42-23)25(30)31)37(21)16-19-6-5-13-35(19)24(38)11-12-32/h7-10,14,17,19,25H,5-6,11,13,15-16H2,1-4H3,(H,40,41)(H,33,34,39)/t17-,19+/m0/s1
InChIKeyNWLZSVRANPBAGF-PKOBYXMFSA-N
XLogP6.11
TPSA131.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.69
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[[(2R)-1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl-[(2S)-3,3-dimethylbutan-2-yl]carbamic acid?
The IUPAC name of [1-[[(2R)-1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl-[(2S)-3,3-dimethylbutan-2-yl]carbamic acid (CID 90045285) is [1-[[(2R)-1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl-[(2S)-3,3-dimethylbutan-2-yl]carbamic acid.
What is the SMILES notation for [1-[[(2R)-1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl-[(2S)-3,3-dimethylbutan-2-yl]carbamic acid?
The canonical SMILES for [1-[[(2R)-1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl-[(2S)-3,3-dimethylbutan-2-yl]carbamic acid is C[C@H](N(Cc1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2C[C@H]1CCCN1C(=O)CC#N)C(=O)O)C(C)(C)C.
What is the InChIKey of [1-[[(2R)-1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl-[(2S)-3,3-dimethylbutan-2-yl]carbamic acid?
The InChIKey is NWLZSVRANPBAGF-PKOBYXMFSA-N. The full InChI is InChI=1S/C29H34F2N6O4S/c1-17(29(2,3)4)36(28(40)41)15-18-7-8-21-20(14-18)33-27(34-26(39)23-10-9-22(42-23)25(30)31)37(21)16-19-6-5-13-35(19)24(38)11-12-32/h7-10,14,17,19,25H,5-6,11,13,15-16H2,1-4H3,(H,40,41)(H,33,34,39)/t17-,19+/m0/s1.
What are the key properties of [1-[[(2R)-1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl-[(2S)-3,3-dimethylbutan-2-yl]carbamic acid?
[1-[[(2R)-1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl-[(2S)-3,3-dimethylbutan-2-yl]carbamic acid has a molecular weight of 600.69 g/mol, XLogP of 6.11, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(2R)-1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl-[(2S)-3,3-dimethylbutan-2-yl]carbamic acid is sourced from PubChem (CID 90045285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).