(2S)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[[2-[2-[2-[4-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]benzoyl]hydrazinyl]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C45H53N9O7S — CID 167039458

About (2S)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[[2-[2-[2-[4-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]benzoyl]hydrazinyl]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[[2-[2-[2-[4-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]benzoyl]hydrazinyl]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 167039458) has the molecular formula C45H53N9O7S and a molecular weight of 864.04 g/mol. Its IUPAC name is (2S)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[[2-[2-[2-[4-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]benzoyl]hydrazinyl]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[[2-[2-[2-[4-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]benzoyl]hydrazinyl]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 167039458
• Molecular Formula: C45H53N9O7S
• Molecular Weight: 864.04 g/mol
• Exact Mass: 863.38
• IUPAC Name: (2S)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[[2-[2-[2-[4-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]benzoyl]hydrazinyl]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2CC(O)CN2C(=O)CC(C)(C)C)c(OCC(=O)NNC(=O)c2ccc(C(=O)Nc3ccc4nc(CN5CCC[C@@H]5C)[nH]c4c3)cc2)c1
• InChI: InChI=1S/C45H53N9O7S/c1-26-7-6-16-53(26)23-38-49-34-15-14-32(18-35(34)50-38)48-42(58)28-8-10-29(11-9-28)43(59)52-51-39(56)24-61-37-17-30(41-27(2)47-25-62-41)12-13-31(37)21-46-44(60)36-19-33(55)22-54(36)40(57)20-45(3,4)5/h8-15,17-18,25-26,33,36,55H,6-7,16,19-24H2,1-5H3,(H,46,60)(H,48,58)(H,49,50)(H,51,56)(H,52,59)/t26-,33?,36-/m0/s1
• InChIKey: IGQVGCJZXPUMGX-SRIFZXGNSA-N
• XLogP: 5.09
• TPSA: 210.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	864.04
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[[2-[2-[2-[4-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]benzoyl]hydrazinyl]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[[2-[2-[2-[4-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]benzoyl]hydrazinyl]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 167039458) is (2S)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[[2-[2-[2-[4-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]benzoyl]hydrazinyl]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[[2-[2-[2-[4-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]benzoyl]hydrazinyl]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[[2-[2-[2-[4-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]benzoyl]hydrazinyl]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2CC(O)CN2C(=O)CC(C)(C)C)c(OCC(=O)NNC(=O)c2ccc(C(=O)Nc3ccc4nc(CN5CCC[C@@H]5C)[nH]c4c3)cc2)c1.

What is the InChIKey of (2S)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[[2-[2-[2-[4-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]benzoyl]hydrazinyl]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is IGQVGCJZXPUMGX-SRIFZXGNSA-N. The full InChI is InChI=1S/C45H53N9O7S/c1-26-7-6-16-53(26)23-38-49-34-15-14-32(18-35(34)50-38)48-42(58)28-8-10-29(11-9-28)43(59)52-51-39(56)24-61-37-17-30(41-27(2)47-25-62-41)12-13-31(37)21-46-44(60)36-19-33(55)22-54(36)40(57)20-45(3,4)5/h8-15,17-18,25-26,33,36,55H,6-7,16,19-24H2,1-5H3,(H,46,60)(H,48,58)(H,49,50)(H,51,56)(H,52,59)/t26-,33?,36-/m0/s1.

What are the key properties of (2S)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[[2-[2-[2-[4-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]benzoyl]hydrazinyl]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[[2-[2-[2-[4-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]benzoyl]hydrazinyl]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 864.04 g/mol, XLogP of 5.09, 13 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[[2-[2-[2-[4-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]benzoyl]hydrazinyl]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167039458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).