N-[2-[[3-[2-[[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-methylindazole-5-carboxamide

C47H55N11O6S — CID 170426068

About N-[2-[[3-[2-[[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-methylindazole-5-carboxamide

N-[2-[[3-[2-[[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-methylindazole-5-carboxamide (PubChem CID 170426068) has the molecular formula C47H55N11O6S and a molecular weight of 902.09 g/mol. Its IUPAC name is N-[2-[[3-[2-[[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-methylindazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[3-[2-[[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-methylindazole-5-carboxamide
• PubChem CID: 170426068
• Molecular Formula: C47H55N11O6S
• Molecular Weight: 902.09 g/mol
• Exact Mass: 901.41
• IUPAC Name: N-[2-[[3-[2-[[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-methylindazole-5-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CNC(=O)CC2CCN(Cc3nc4ccc(NC(=O)c5ccc6c(cnn6C)c5)cc4[nH]3)C2)C(C)(C)C)cc1
• InChI: InChI=1S/C47H55N11O6S/c1-27-42(65-26-50-27)30-8-6-28(7-9-30)20-49-45(63)38-19-34(59)24-58(38)46(64)43(47(2,3)4)55-41(61)22-48-40(60)16-29-14-15-57(23-29)25-39-53-35-12-11-33(18-36(35)54-39)52-44(62)31-10-13-37-32(17-31)21-51-56(37)5/h6-13,17-18,21,26,29,34,38,43,59H,14-16,19-20,22-25H2,1-5H3,(H,48,60)(H,49,63)(H,52,62)(H,53,54)(H,55,61)/t29?,34-,38+,43?/m1/s1
• InChIKey: OQIXDUZGSYUUMZ-IHRATNOYSA-N
• XLogP: 4.27
• TPSA: 219.57 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	902.09
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-[2-[[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-methylindazole-5-carboxamide?

The IUPAC name of N-[2-[[3-[2-[[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-methylindazole-5-carboxamide (CID 170426068) is N-[2-[[3-[2-[[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-methylindazole-5-carboxamide.

What is the SMILES notation for N-[2-[[3-[2-[[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-methylindazole-5-carboxamide?

The canonical SMILES for N-[2-[[3-[2-[[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-methylindazole-5-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CNC(=O)CC2CCN(Cc3nc4ccc(NC(=O)c5ccc6c(cnn6C)c5)cc4[nH]3)C2)C(C)(C)C)cc1.

What is the InChIKey of N-[2-[[3-[2-[[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-methylindazole-5-carboxamide?

The InChIKey is OQIXDUZGSYUUMZ-IHRATNOYSA-N. The full InChI is InChI=1S/C47H55N11O6S/c1-27-42(65-26-50-27)30-8-6-28(7-9-30)20-49-45(63)38-19-34(59)24-58(38)46(64)43(47(2,3)4)55-41(61)22-48-40(60)16-29-14-15-57(23-29)25-39-53-35-12-11-33(18-36(35)54-39)52-44(62)31-10-13-37-32(17-31)21-51-56(37)5/h6-13,17-18,21,26,29,34,38,43,59H,14-16,19-20,22-25H2,1-5H3,(H,48,60)(H,49,63)(H,52,62)(H,53,54)(H,55,61)/t29?,34-,38+,43?/m1/s1.

What are the key properties of N-[2-[[3-[2-[[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-methylindazole-5-carboxamide?

N-[2-[[3-[2-[[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-methylindazole-5-carboxamide has a molecular weight of 902.09 g/mol, XLogP of 4.27, 14 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[3-[2-[[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-methylindazole-5-carboxamide is sourced from PubChem (CID 170426068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).