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

C49H57FN10O7S — CID 167445785

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

(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-3-[2-[4-[[2-[(2-methylpyrrolidin-1-yl)methyl]-3H-benzimidazol-5-yl]carbamoyl]benzoyl]hydrazinyl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]pyrrolidine-2-carboxamide (PubChem CID 167445785) has the molecular formula C49H57FN10O7S and a molecular weight of 949.12 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-3-[2-[4-[[2-[(2-methylpyrrolidin-1-yl)methyl]-3H-benzimidazol-5-yl]carbamoyl]benzoyl]hydrazinyl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-3-[2-[4-[[2-[(2-methylpyrrolidin-1-yl)methyl]-3H-benzimidazol-5-yl]carbamoyl]benzoyl]hydrazinyl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]pyrrolidine-2-carboxamide
• PubChem CID: 167445785
• Molecular Formula: C49H57FN10O7S
• Molecular Weight: 949.12 g/mol
• Exact Mass: 948.41
• IUPAC Name: (2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-3-[2-[4-[[2-[(2-methylpyrrolidin-1-yl)methyl]-3H-benzimidazol-5-yl]carbamoyl]benzoyl]hydrazinyl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](CC(=O)NNC(=O)c2ccc(C(=O)Nc3ccc4nc(CN5CCCC5C)[nH]c4c3)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C49H57FN10O7S/c1-27-7-6-20-59(27)25-39-53-35-17-16-33(21-37(35)54-39)52-43(63)31-12-14-32(15-13-31)44(64)58-57-40(62)23-36(29-8-10-30(11-9-29)41-28(2)51-26-68-41)55-45(65)38-22-34(61)24-60(38)46(66)42(48(3,4)5)56-47(67)49(50)18-19-49/h8-17,21,26-27,34,36,38,42,61H,6-7,18-20,22-25H2,1-5H3,(H,52,63)(H,53,54)(H,55,65)(H,56,67)(H,57,62)(H,58,64)/t27?,34-,36+,38+,42-/m1/s1
• InChIKey: QHMGZKHTSHEVCT-VAOHHCEJSA-N
• XLogP: 5.23
• TPSA: 230.85 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	949.12
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	7
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,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-3-[2-[4-[[2-[(2-methylpyrrolidin-1-yl)methyl]-3H-benzimidazol-5-yl]carbamoyl]benzoyl]hydrazinyl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-3-[2-[4-[[2-[(2-methylpyrrolidin-1-yl)methyl]-3H-benzimidazol-5-yl]carbamoyl]benzoyl]hydrazinyl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]pyrrolidine-2-carboxamide (CID 167445785) is (2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-3-[2-[4-[[2-[(2-methylpyrrolidin-1-yl)methyl]-3H-benzimidazol-5-yl]carbamoyl]benzoyl]hydrazinyl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-3-[2-[4-[[2-[(2-methylpyrrolidin-1-yl)methyl]-3H-benzimidazol-5-yl]carbamoyl]benzoyl]hydrazinyl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](CC(=O)NNC(=O)c2ccc(C(=O)Nc3ccc4nc(CN5CCCC5C)[nH]c4c3)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)cc1.

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

The InChIKey is QHMGZKHTSHEVCT-VAOHHCEJSA-N. The full InChI is InChI=1S/C49H57FN10O7S/c1-27-7-6-20-59(27)25-39-53-35-17-16-33(21-37(35)54-39)52-43(63)31-12-14-32(15-13-31)44(64)58-57-40(62)23-36(29-8-10-30(11-9-29)41-28(2)51-26-68-41)55-45(65)38-22-34(61)24-60(38)46(66)42(48(3,4)5)56-47(67)49(50)18-19-49/h8-17,21,26-27,34,36,38,42,61H,6-7,18-20,22-25H2,1-5H3,(H,52,63)(H,53,54)(H,55,65)(H,56,67)(H,57,62)(H,58,64)/t27?,34-,36+,38+,42-/m1/s1.

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

(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-3-[2-[4-[[2-[(2-methylpyrrolidin-1-yl)methyl]-3H-benzimidazol-5-yl]carbamoyl]benzoyl]hydrazinyl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]pyrrolidine-2-carboxamide has a molecular weight of 949.12 g/mol, XLogP of 5.23, 14 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-3-[2-[4-[[2-[(2-methylpyrrolidin-1-yl)methyl]-3H-benzimidazol-5-yl]carbamoyl]benzoyl]hydrazinyl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167445785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).