(2S)-1-[2-(1,5-dimethylbenzimidazol-2-yl)sulfanylacetyl]-N-[5-[4-[3,6-dimethyl-2-[2-[(2S)-2-[(1-methyl-4-phenylpyrazol-5-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]sulfanylbenzimidazol-4-yl]phenyl]-2-methyl-1,3-thiazol-4-yl]pyrrolidine-2-carboxamide

C52H53N11O4S3 — CID 143338661

About (2S)-1-[2-(1,5-dimethylbenzimidazol-2-yl)sulfanylacetyl]-N-[5-[4-[3,6-dimethyl-2-[2-[(2S)-2-[(1-methyl-4-phenylpyrazol-5-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]sulfanylbenzimidazol-4-yl]phenyl]-2-methyl-1,3-thiazol-4-yl]pyrrolidine-2-carboxamide

(2S)-1-[2-(1,5-dimethylbenzimidazol-2-yl)sulfanylacetyl]-N-[5-[4-[3,6-dimethyl-2-[2-[(2S)-2-[(1-methyl-4-phenylpyrazol-5-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]sulfanylbenzimidazol-4-yl]phenyl]-2-methyl-1,3-thiazol-4-yl]pyrrolidine-2-carboxamide (PubChem CID 143338661) has the molecular formula C52H53N11O4S3 and a molecular weight of 992.27 g/mol. Its IUPAC name is (2S)-1-[2-(1,5-dimethylbenzimidazol-2-yl)sulfanylacetyl]-N-[5-[4-[3,6-dimethyl-2-[2-[(2S)-2-[(1-methyl-4-phenylpyrazol-5-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]sulfanylbenzimidazol-4-yl]phenyl]-2-methyl-1,3-thiazol-4-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[2-(1,5-dimethylbenzimidazol-2-yl)sulfanylacetyl]-N-[5-[4-[3,6-dimethyl-2-[2-[(2S)-2-[(1-methyl-4-phenylpyrazol-5-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]sulfanylbenzimidazol-4-yl]phenyl]-2-methyl-1,3-thiazol-4-yl]pyrrolidine-2-carboxamide
• PubChem CID: 143338661
• Molecular Formula: C52H53N11O4S3
• Molecular Weight: 992.27 g/mol
• Exact Mass: 991.34
• IUPAC Name: (2S)-1-[2-(1,5-dimethylbenzimidazol-2-yl)sulfanylacetyl]-N-[5-[4-[3,6-dimethyl-2-[2-[(2S)-2-[(1-methyl-4-phenylpyrazol-5-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]sulfanylbenzimidazol-4-yl]phenyl]-2-methyl-1,3-thiazol-4-yl]pyrrolidine-2-carboxamide
• SMILES: Cc1ccc2c(c1)nc(SCC(=O)N1CCC[C@H]1C(=O)Nc1nc(C)sc1-c1ccc(-c3cc(C)cc4nc(SCC(=O)N5CCC[C@H]5C(=O)Nc5c(-c6ccccc6)cnn5C)n(C)c34)cc1)n2C
• InChI: InChI=1S/C52H53N11O4S3/c1-30-16-21-40-38(25-30)55-51(59(40)4)68-28-43(64)62-22-10-14-41(62)49(66)57-47-46(70-32(3)54-47)35-19-17-34(18-20-35)36-24-31(2)26-39-45(36)60(5)52(56-39)69-29-44(65)63-23-11-15-42(63)50(67)58-48-37(27-53-61(48)6)33-12-8-7-9-13-33/h7-9,12-13,16-21,24-27,41-42H,10-11,14-15,22-23,28-29H2,1-6H3,(H,57,66)(H,58,67)/t41-,42-/m0/s1
• InChIKey: PPJJQBMAVLFDPX-COCZKOEFSA-N
• XLogP: 9.02
• TPSA: 165.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	992.27
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(1,5-dimethylbenzimidazol-2-yl)sulfanylacetyl]-N-[5-[4-[3,6-dimethyl-2-[2-[(2S)-2-[(1-methyl-4-phenylpyrazol-5-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]sulfanylbenzimidazol-4-yl]phenyl]-2-methyl-1,3-thiazol-4-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[2-(1,5-dimethylbenzimidazol-2-yl)sulfanylacetyl]-N-[5-[4-[3,6-dimethyl-2-[2-[(2S)-2-[(1-methyl-4-phenylpyrazol-5-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]sulfanylbenzimidazol-4-yl]phenyl]-2-methyl-1,3-thiazol-4-yl]pyrrolidine-2-carboxamide (CID 143338661) is (2S)-1-[2-(1,5-dimethylbenzimidazol-2-yl)sulfanylacetyl]-N-[5-[4-[3,6-dimethyl-2-[2-[(2S)-2-[(1-methyl-4-phenylpyrazol-5-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]sulfanylbenzimidazol-4-yl]phenyl]-2-methyl-1,3-thiazol-4-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[2-(1,5-dimethylbenzimidazol-2-yl)sulfanylacetyl]-N-[5-[4-[3,6-dimethyl-2-[2-[(2S)-2-[(1-methyl-4-phenylpyrazol-5-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]sulfanylbenzimidazol-4-yl]phenyl]-2-methyl-1,3-thiazol-4-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[2-(1,5-dimethylbenzimidazol-2-yl)sulfanylacetyl]-N-[5-[4-[3,6-dimethyl-2-[2-[(2S)-2-[(1-methyl-4-phenylpyrazol-5-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]sulfanylbenzimidazol-4-yl]phenyl]-2-methyl-1,3-thiazol-4-yl]pyrrolidine-2-carboxamide is Cc1ccc2c(c1)nc(SCC(=O)N1CCC[C@H]1C(=O)Nc1nc(C)sc1-c1ccc(-c3cc(C)cc4nc(SCC(=O)N5CCC[C@H]5C(=O)Nc5c(-c6ccccc6)cnn5C)n(C)c34)cc1)n2C.

What is the InChIKey of (2S)-1-[2-(1,5-dimethylbenzimidazol-2-yl)sulfanylacetyl]-N-[5-[4-[3,6-dimethyl-2-[2-[(2S)-2-[(1-methyl-4-phenylpyrazol-5-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]sulfanylbenzimidazol-4-yl]phenyl]-2-methyl-1,3-thiazol-4-yl]pyrrolidine-2-carboxamide?

The InChIKey is PPJJQBMAVLFDPX-COCZKOEFSA-N. The full InChI is InChI=1S/C52H53N11O4S3/c1-30-16-21-40-38(25-30)55-51(59(40)4)68-28-43(64)62-22-10-14-41(62)49(66)57-47-46(70-32(3)54-47)35-19-17-34(18-20-35)36-24-31(2)26-39-45(36)60(5)52(56-39)69-29-44(65)63-23-11-15-42(63)50(67)58-48-37(27-53-61(48)6)33-12-8-7-9-13-33/h7-9,12-13,16-21,24-27,41-42H,10-11,14-15,22-23,28-29H2,1-6H3,(H,57,66)(H,58,67)/t41-,42-/m0/s1.

What are the key properties of (2S)-1-[2-(1,5-dimethylbenzimidazol-2-yl)sulfanylacetyl]-N-[5-[4-[3,6-dimethyl-2-[2-[(2S)-2-[(1-methyl-4-phenylpyrazol-5-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]sulfanylbenzimidazol-4-yl]phenyl]-2-methyl-1,3-thiazol-4-yl]pyrrolidine-2-carboxamide?

(2S)-1-[2-(1,5-dimethylbenzimidazol-2-yl)sulfanylacetyl]-N-[5-[4-[3,6-dimethyl-2-[2-[(2S)-2-[(1-methyl-4-phenylpyrazol-5-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]sulfanylbenzimidazol-4-yl]phenyl]-2-methyl-1,3-thiazol-4-yl]pyrrolidine-2-carboxamide has a molecular weight of 992.27 g/mol, XLogP of 9.02, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-(1,5-dimethylbenzimidazol-2-yl)sulfanylacetyl]-N-[5-[4-[3,6-dimethyl-2-[2-[(2S)-2-[(1-methyl-4-phenylpyrazol-5-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]sulfanylbenzimidazol-4-yl]phenyl]-2-methyl-1,3-thiazol-4-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143338661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).