N-[2-[[3-[2-[[2-[2-[2-[2-[[(2S)-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-oxoethoxy]ethoxy]ethoxy]acetyl]amino]ethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-methylindazole-5-carboxamide

C53H67N11O9S — CID 175976532

About N-[2-[[3-[2-[[2-[2-[2-[2-[[(2S)-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-oxoethoxy]ethoxy]ethoxy]acetyl]amino]ethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-methylindazole-5-carboxamide

N-[2-[[3-[2-[[2-[2-[2-[2-[[(2S)-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-oxoethoxy]ethoxy]ethoxy]acetyl]amino]ethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-methylindazole-5-carboxamide (PubChem CID 175976532) has the molecular formula C53H67N11O9S and a molecular weight of 1034.25 g/mol. Its IUPAC name is N-[2-[[3-[2-[[2-[2-[2-[2-[[(2S)-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-oxoethoxy]ethoxy]ethoxy]acetyl]amino]ethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-methylindazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[3-[2-[[2-[2-[2-[2-[[(2S)-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-oxoethoxy]ethoxy]ethoxy]acetyl]amino]ethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-methylindazole-5-carboxamide
• PubChem CID: 175976532
• Molecular Formula: C53H67N11O9S
• Molecular Weight: 1034.25 g/mol
• Exact Mass: 1033.48
• IUPAC Name: N-[2-[[3-[2-[[2-[2-[2-[2-[[(2S)-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-oxoethoxy]ethoxy]ethoxy]acetyl]amino]ethyl]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@@H](NC(=O)COCCOCCOCC(=O)NCCC2CCN(Cc3nc4ccc(NC(=O)c5ccc6c(cnn6C)c5)cc4[nH]3)C2)C(C)(C)C)cc1
• InChI: InChI=1S/C53H67N11O9S/c1-33-48(74-32-56-33)36-8-6-34(7-9-36)25-55-51(69)44-24-40(65)28-64(44)52(70)49(53(2,3)4)61-47(67)31-73-21-19-71-18-20-72-30-46(66)54-16-14-35-15-17-63(27-35)29-45-59-41-12-11-39(23-42(41)60-45)58-50(68)37-10-13-43-38(22-37)26-57-62(43)5/h6-13,22-23,26,32,35,40,44,49,65H,14-21,24-25,27-31H2,1-5H3,(H,54,66)(H,55,69)(H,58,68)(H,59,60)(H,61,67)/t35?,40-,44+,49-/m1/s1
• InChIKey: CTYJWYDOGLHDFD-GSSPYZHFSA-N
• XLogP: 4.32
• TPSA: 247.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1034.25
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-[2-[[2-[2-[2-[2-[[(2S)-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-oxoethoxy]ethoxy]ethoxy]acetyl]amino]ethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-methylindazole-5-carboxamide?

The IUPAC name of N-[2-[[3-[2-[[2-[2-[2-[2-[[(2S)-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-oxoethoxy]ethoxy]ethoxy]acetyl]amino]ethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-methylindazole-5-carboxamide (CID 175976532) is N-[2-[[3-[2-[[2-[2-[2-[2-[[(2S)-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-oxoethoxy]ethoxy]ethoxy]acetyl]amino]ethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-methylindazole-5-carboxamide.

What is the SMILES notation for N-[2-[[3-[2-[[2-[2-[2-[2-[[(2S)-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-oxoethoxy]ethoxy]ethoxy]acetyl]amino]ethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-methylindazole-5-carboxamide?

The canonical SMILES for N-[2-[[3-[2-[[2-[2-[2-[2-[[(2S)-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-oxoethoxy]ethoxy]ethoxy]acetyl]amino]ethyl]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@@H](NC(=O)COCCOCCOCC(=O)NCCC2CCN(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-[2-[2-[2-[[(2S)-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-oxoethoxy]ethoxy]ethoxy]acetyl]amino]ethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-methylindazole-5-carboxamide?

The InChIKey is CTYJWYDOGLHDFD-GSSPYZHFSA-N. The full InChI is InChI=1S/C53H67N11O9S/c1-33-48(74-32-56-33)36-8-6-34(7-9-36)25-55-51(69)44-24-40(65)28-64(44)52(70)49(53(2,3)4)61-47(67)31-73-21-19-71-18-20-72-30-46(66)54-16-14-35-15-17-63(27-35)29-45-59-41-12-11-39(23-42(41)60-45)58-50(68)37-10-13-43-38(22-37)26-57-62(43)5/h6-13,22-23,26,32,35,40,44,49,65H,14-21,24-25,27-31H2,1-5H3,(H,54,66)(H,55,69)(H,58,68)(H,59,60)(H,61,67)/t35?,40-,44+,49-/m1/s1.

What are the key properties of N-[2-[[3-[2-[[2-[2-[2-[2-[[(2S)-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-oxoethoxy]ethoxy]ethoxy]acetyl]amino]ethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-methylindazole-5-carboxamide?

N-[2-[[3-[2-[[2-[2-[2-[2-[[(2S)-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-oxoethoxy]ethoxy]ethoxy]acetyl]amino]ethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-methylindazole-5-carboxamide has a molecular weight of 1034.25 g/mol, XLogP of 4.32, 23 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[3-[2-[[2-[2-[2-[2-[[(2S)-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-oxoethoxy]ethoxy]ethoxy]acetyl]amino]ethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-methylindazole-5-carboxamide is sourced from PubChem (CID 175976532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).