1-[2-[3-[3-[[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]-3-oxopropoxy]propanoylamino]ethyl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]indazole-5-carboxamide

C51H63N11O7S — CID 170426126

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

1-[2-[3-[3-[[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]-3-oxopropoxy]propanoylamino]ethyl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]indazole-5-carboxamide (PubChem CID 170426126) has the molecular formula C51H63N11O7S and a molecular weight of 974.20 g/mol. Its IUPAC name is 1-[2-[3-[3-[[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]-3-oxopropoxy]propanoylamino]ethyl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]indazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[3-[3-[[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]-3-oxopropoxy]propanoylamino]ethyl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]indazole-5-carboxamide
• PubChem CID: 170426126
• Molecular Formula: C51H63N11O7S
• Molecular Weight: 974.20 g/mol
• Exact Mass: 973.46
• IUPAC Name: 1-[2-[3-[3-[[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]-3-oxopropoxy]propanoylamino]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)CCOCCC(=O)NCCn2ncc3cc(C(=O)Nc4ccc5nc(CN6CCC[C@@H]6C)[nH]c5c4)ccc32)C(C)(C)C)cc1
• InChI: InChI=1S/C51H63N11O7S/c1-31-7-6-19-60(31)29-43-57-39-14-13-37(24-40(39)58-43)56-48(66)35-12-15-41-36(23-35)27-55-62(41)20-18-52-44(64)16-21-69-22-17-45(65)59-47(51(3,4)5)50(68)61-28-38(63)25-42(61)49(67)53-26-33-8-10-34(11-9-33)46-32(2)54-30-70-46/h8-15,23-24,27,30-31,38,42,47,63H,6-7,16-22,25-26,28-29H2,1-5H3,(H,52,64)(H,53,67)(H,56,66)(H,57,58)(H,59,65)/t31-,38+,42-,47?/m0/s1
• InChIKey: MNPSUXLYTDHTSW-XYBOYPCUSA-N
• XLogP: 5.30
• TPSA: 228.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	974.20
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[2-[3-[3-[[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]-3-oxopropoxy]propanoylamino]ethyl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]indazole-5-carboxamide (CID 170426126) is 1-[2-[3-[3-[[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]-3-oxopropoxy]propanoylamino]ethyl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]indazole-5-carboxamide.

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

The canonical SMILES for 1-[2-[3-[3-[[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]-3-oxopropoxy]propanoylamino]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)CCOCCC(=O)NCCn2ncc3cc(C(=O)Nc4ccc5nc(CN6CCC[C@@H]6C)[nH]c5c4)ccc32)C(C)(C)C)cc1.

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

The InChIKey is MNPSUXLYTDHTSW-XYBOYPCUSA-N. The full InChI is InChI=1S/C51H63N11O7S/c1-31-7-6-19-60(31)29-43-57-39-14-13-37(24-40(39)58-43)56-48(66)35-12-15-41-36(23-35)27-55-62(41)20-18-52-44(64)16-21-69-22-17-45(65)59-47(51(3,4)5)50(68)61-28-38(63)25-42(61)49(67)53-26-33-8-10-34(11-9-33)46-32(2)54-30-70-46/h8-15,23-24,27,30-31,38,42,47,63H,6-7,16-22,25-26,28-29H2,1-5H3,(H,52,64)(H,53,67)(H,56,66)(H,57,58)(H,59,65)/t31-,38+,42-,47?/m0/s1.

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

1-[2-[3-[3-[[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]-3-oxopropoxy]propanoylamino]ethyl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]indazole-5-carboxamide has a molecular weight of 974.20 g/mol, XLogP of 5.30, 19 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-[3-[[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]-3-oxopropoxy]propanoylamino]ethyl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]indazole-5-carboxamide is sourced from PubChem (CID 170426126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).