(2S)-1-[2-(1,5-dimethylbenzimidazol-2-yl)sulfanylacetyl]-1-(1-methyl-4-phenylpyrazol-5-yl)pyrrolidin-1-ium-2-carboxamide

C26H29N6O2S+ — CID 87677258

IUPAC(2S)-1-[2-(1,5-dimethylbenzimidazol-2-yl)sulfanylacetyl]-1-(1-methyl-4-phenylpyrazol-5-yl)pyrrolidin-1-ium-2-carboxamide
SMILESCc1ccc2c(c1)nc(SCC(=O)[N+]1(c3c(-c4ccccc4)cnn3C)CCC[C@H]1C(N)=O)n2C
InChIInChI=1S/C26H28N6O2S/c1-17-11-12-21-20(14-17)29-26(30(21)2)35-16-23(33)32(13-7-10-22(32)24(27)34)25-19(15-28-31(25)3)18-8-5-4-6-9-18/h4-6,8-9,11-12,14-15,22H,7,10,13,16H2,1-3H3,(H-,27,34)/p+1/t22-,32?/m0/s1
InChIKeyMBGMYOOGCCEPMM-LCUARMQBSA-O
MW489.63 g/mol
LogP3.56
Rot. Bonds6

About (2S)-1-[2-(1,5-dimethylbenzimidazol-2-yl)sulfanylacetyl]-1-(1-methyl-4-phenylpyrazol-5-yl)pyrrolidin-1-ium-2-carboxamide

(2S)-1-[2-(1,5-dimethylbenzimidazol-2-yl)sulfanylacetyl]-1-(1-methyl-4-phenylpyrazol-5-yl)pyrrolidin-1-ium-2-carboxamide (PubChem CID 87677258) has the molecular formula C26H29N6O2S+ and a molecular weight of 489.63 g/mol. Its IUPAC name is (2S)-1-[2-(1,5-dimethylbenzimidazol-2-yl)sulfanylacetyl]-1-(1-methyl-4-phenylpyrazol-5-yl)pyrrolidin-1-ium-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-(1,5-dimethylbenzimidazol-2-yl)sulfanylacetyl]-1-(1-methyl-4-phenylpyrazol-5-yl)pyrrolidin-1-ium-2-carboxamide
PubChem CID87677258
Molecular FormulaC26H29N6O2S+
Molecular Weight489.63 g/mol
Exact Mass489.21
IUPAC Name(2S)-1-[2-(1,5-dimethylbenzimidazol-2-yl)sulfanylacetyl]-1-(1-methyl-4-phenylpyrazol-5-yl)pyrrolidin-1-ium-2-carboxamide
SMILESCc1ccc2c(c1)nc(SCC(=O)[N+]1(c3c(-c4ccccc4)cnn3C)CCC[C@H]1C(N)=O)n2C
InChIInChI=1S/C26H28N6O2S/c1-17-11-12-21-20(14-17)29-26(30(21)2)35-16-23(33)32(13-7-10-22(32)24(27)34)25-19(15-28-31(25)3)18-8-5-4-6-9-18/h4-6,8-9,11-12,14-15,22H,7,10,13,16H2,1-3H3,(H-,27,34)/p+1/t22-,32?/m0/s1
InChIKeyMBGMYOOGCCEPMM-LCUARMQBSA-O
XLogP3.56
TPSA95.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.63
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(1,5-dimethylbenzimidazol-2-yl)sulfanylacetyl]-1-(1-methyl-4-phenylpyrazol-5-yl)pyrrolidin-1-ium-2-carboxamide?
The IUPAC name of (2S)-1-[2-(1,5-dimethylbenzimidazol-2-yl)sulfanylacetyl]-1-(1-methyl-4-phenylpyrazol-5-yl)pyrrolidin-1-ium-2-carboxamide (CID 87677258) is (2S)-1-[2-(1,5-dimethylbenzimidazol-2-yl)sulfanylacetyl]-1-(1-methyl-4-phenylpyrazol-5-yl)pyrrolidin-1-ium-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-(1,5-dimethylbenzimidazol-2-yl)sulfanylacetyl]-1-(1-methyl-4-phenylpyrazol-5-yl)pyrrolidin-1-ium-2-carboxamide?
The canonical SMILES for (2S)-1-[2-(1,5-dimethylbenzimidazol-2-yl)sulfanylacetyl]-1-(1-methyl-4-phenylpyrazol-5-yl)pyrrolidin-1-ium-2-carboxamide is Cc1ccc2c(c1)nc(SCC(=O)[N+]1(c3c(-c4ccccc4)cnn3C)CCC[C@H]1C(N)=O)n2C.
What is the InChIKey of (2S)-1-[2-(1,5-dimethylbenzimidazol-2-yl)sulfanylacetyl]-1-(1-methyl-4-phenylpyrazol-5-yl)pyrrolidin-1-ium-2-carboxamide?
The InChIKey is MBGMYOOGCCEPMM-LCUARMQBSA-O. The full InChI is InChI=1S/C26H28N6O2S/c1-17-11-12-21-20(14-17)29-26(30(21)2)35-16-23(33)32(13-7-10-22(32)24(27)34)25-19(15-28-31(25)3)18-8-5-4-6-9-18/h4-6,8-9,11-12,14-15,22H,7,10,13,16H2,1-3H3,(H-,27,34)/p+1/t22-,32?/m0/s1.
What are the key properties of (2S)-1-[2-(1,5-dimethylbenzimidazol-2-yl)sulfanylacetyl]-1-(1-methyl-4-phenylpyrazol-5-yl)pyrrolidin-1-ium-2-carboxamide?
(2S)-1-[2-(1,5-dimethylbenzimidazol-2-yl)sulfanylacetyl]-1-(1-methyl-4-phenylpyrazol-5-yl)pyrrolidin-1-ium-2-carboxamide has a molecular weight of 489.63 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(1,5-dimethylbenzimidazol-2-yl)sulfanylacetyl]-1-(1-methyl-4-phenylpyrazol-5-yl)pyrrolidin-1-ium-2-carboxamide is sourced from PubChem (CID 87677258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).