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

C49H59N11O7S — CID 170426239

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

1-[2-[[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-oxoethoxy]acetyl]amino]ethyl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]indazole-5-carboxamide (PubChem CID 170426239) has the molecular formula C49H59N11O7S and a molecular weight of 946.15 g/mol. Its IUPAC name is 1-[2-[[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-oxoethoxy]acetyl]amino]ethyl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]indazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[[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-oxoethoxy]acetyl]amino]ethyl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]indazole-5-carboxamide
• PubChem CID: 170426239
• Molecular Formula: C49H59N11O7S
• Molecular Weight: 946.15 g/mol
• Exact Mass: 945.43
• IUPAC Name: 1-[2-[[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-oxoethoxy]acetyl]amino]ethyl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]indazole-5-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)COCC(=O)NCCn2ncc3cc(C(=O)Nc4ccc5nc(CN6CCC[C@@H]6C)[nH]c5c4)ccc32)C(C)(C)C)cc1
• InChI: InChI=1S/C49H59N11O7S/c1-29-7-6-17-58(29)25-41-55-37-14-13-35(20-38(37)56-41)54-46(64)33-12-15-39-34(19-33)23-53-60(39)18-16-50-42(62)26-67-27-43(63)57-45(49(3,4)5)48(66)59-24-36(61)21-40(59)47(65)51-22-31-8-10-32(11-9-31)44-30(2)52-28-68-44/h8-15,19-20,23,28-29,36,40,45,61H,6-7,16-18,21-22,24-27H2,1-5H3,(H,50,62)(H,51,65)(H,54,64)(H,55,56)(H,57,63)/t29-,36+,40-,45?/m0/s1
• InChIKey: NPHRBFKQWREVCH-HJCWSLLMSA-N
• XLogP: 4.52
• TPSA: 228.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	946.15
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of 1-[2-[[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-oxoethoxy]acetyl]amino]ethyl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]indazole-5-carboxamide (CID 170426239) is 1-[2-[[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-oxoethoxy]acetyl]amino]ethyl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]indazole-5-carboxamide.

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

The canonical SMILES for 1-[2-[[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-oxoethoxy]acetyl]amino]ethyl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]indazole-5-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)COCC(=O)NCCn2ncc3cc(C(=O)Nc4ccc5nc(CN6CCC[C@@H]6C)[nH]c5c4)ccc32)C(C)(C)C)cc1.

What is the InChIKey of 1-[2-[[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-oxoethoxy]acetyl]amino]ethyl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]indazole-5-carboxamide?

The InChIKey is NPHRBFKQWREVCH-HJCWSLLMSA-N. The full InChI is InChI=1S/C49H59N11O7S/c1-29-7-6-17-58(29)25-41-55-37-14-13-35(20-38(37)56-41)54-46(64)33-12-15-39-34(19-33)23-53-60(39)18-16-50-42(62)26-67-27-43(63)57-45(49(3,4)5)48(66)59-24-36(61)21-40(59)47(65)51-22-31-8-10-32(11-9-31)44-30(2)52-28-68-44/h8-15,19-20,23,28-29,36,40,45,61H,6-7,16-18,21-22,24-27H2,1-5H3,(H,50,62)(H,51,65)(H,54,64)(H,55,56)(H,57,63)/t29-,36+,40-,45?/m0/s1.

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

1-[2-[[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-oxoethoxy]acetyl]amino]ethyl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]indazole-5-carboxamide has a molecular weight of 946.15 g/mol, XLogP of 4.52, 17 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[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-oxoethoxy]acetyl]amino]ethyl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]indazole-5-carboxamide is sourced from PubChem (CID 170426239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).