N'-[(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]-N-[2-[5-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]indazol-1-yl]ethyl]butanediamide

C49H59N11O6S — CID 175976593

About N'-[(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]-N-[2-[5-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]indazol-1-yl]ethyl]butanediamide

N'-[(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]-N-[2-[5-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]indazol-1-yl]ethyl]butanediamide (PubChem CID 175976593) has the molecular formula C49H59N11O6S and a molecular weight of 930.15 g/mol. Its IUPAC name is N'-[(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]-N-[2-[5-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]indazol-1-yl]ethyl]butanediamide.

Molecular Properties

• Compound Name: N'-[(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]-N-[2-[5-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]indazol-1-yl]ethyl]butanediamide
• PubChem CID: 175976593
• Molecular Formula: C49H59N11O6S
• Molecular Weight: 930.15 g/mol
• Exact Mass: 929.44
• IUPAC Name: N'-[(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]-N-[2-[5-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]indazol-1-yl]ethyl]butanediamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCC(=O)NCCn2ncc3cc(C(=O)Nc4ccc5nc(CN6CCC[C@@H]6C)[nH]c5c4)ccc32)C(C)(C)C)cc1
• InChI: InChI=1S/C49H59N11O6S/c1-29-7-6-19-58(29)27-41-55-37-14-13-35(22-38(37)56-41)54-46(64)33-12-15-39-34(21-33)25-53-60(39)20-18-50-42(62)16-17-43(63)57-45(49(3,4)5)48(66)59-26-36(61)23-40(59)47(65)51-24-31-8-10-32(11-9-31)44-30(2)52-28-67-44/h8-15,21-22,25,28-29,36,40,45,61H,6-7,16-20,23-24,26-27H2,1-5H3,(H,50,62)(H,51,65)(H,54,64)(H,55,56)(H,57,63)/t29-,36+,40-,45+/m0/s1
• InChIKey: ZDENCKDVGCXRLW-AMWFSOITSA-N
• XLogP: 5.29
• TPSA: 219.57 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	930.15
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N'-[(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]-N-[2-[5-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]indazol-1-yl]ethyl]butanediamide?

The IUPAC name of N'-[(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]-N-[2-[5-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]indazol-1-yl]ethyl]butanediamide (CID 175976593) is N'-[(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]-N-[2-[5-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]indazol-1-yl]ethyl]butanediamide.

What is the SMILES notation for N'-[(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]-N-[2-[5-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]indazol-1-yl]ethyl]butanediamide?

The canonical SMILES for N'-[(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]-N-[2-[5-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]indazol-1-yl]ethyl]butanediamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCC(=O)NCCn2ncc3cc(C(=O)Nc4ccc5nc(CN6CCC[C@@H]6C)[nH]c5c4)ccc32)C(C)(C)C)cc1.

What is the InChIKey of N'-[(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]-N-[2-[5-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]indazol-1-yl]ethyl]butanediamide?

The InChIKey is ZDENCKDVGCXRLW-AMWFSOITSA-N. The full InChI is InChI=1S/C49H59N11O6S/c1-29-7-6-19-58(29)27-41-55-37-14-13-35(22-38(37)56-41)54-46(64)33-12-15-39-34(21-33)25-53-60(39)20-18-50-42(62)16-17-43(63)57-45(49(3,4)5)48(66)59-26-36(61)23-40(59)47(65)51-24-31-8-10-32(11-9-31)44-30(2)52-28-67-44/h8-15,21-22,25,28-29,36,40,45,61H,6-7,16-20,23-24,26-27H2,1-5H3,(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 N'-[(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]-N-[2-[5-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]indazol-1-yl]ethyl]butanediamide?

N'-[(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]-N-[2-[5-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]indazol-1-yl]ethyl]butanediamide has a molecular weight of 930.15 g/mol, XLogP of 5.29, 16 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(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]-N-[2-[5-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]indazol-1-yl]ethyl]butanediamide is sourced from PubChem (CID 175976593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).