(2S,4R)-1-[(2S)-2-[6-[[3-[[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxymethyl]bicyclo[1.1.1]pentane-1-carbonyl]amino]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C45H56N8O7S — CID 163373915

About (2S,4R)-1-[(2S)-2-[6-[[3-[[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxymethyl]bicyclo[1.1.1]pentane-1-carbonyl]amino]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[6-[[3-[[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxymethyl]bicyclo[1.1.1]pentane-1-carbonyl]amino]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 163373915) has the molecular formula C45H56N8O7S and a molecular weight of 853.06 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[6-[[3-[[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxymethyl]bicyclo[1.1.1]pentane-1-carbonyl]amino]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[6-[[3-[[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxymethyl]bicyclo[1.1.1]pentane-1-carbonyl]amino]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 163373915
• Molecular Formula: C45H56N8O7S
• Molecular Weight: 853.06 g/mol
• Exact Mass: 852.40
• IUPAC Name: (2S,4R)-1-[(2S)-2-[6-[[3-[[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxymethyl]bicyclo[1.1.1]pentane-1-carbonyl]amino]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCNC(=O)C23CC(COc4cc(-c5ccccc5O)nnc4N)(C2)C3)C(C)(C)C)cc1
• InChI: InChI=1S/C45H56N8O7S/c1-27-37(61-26-49-27)29-15-13-28(14-16-29)20-48-40(57)33-18-30(54)21-53(33)41(58)38(43(2,3)4)50-36(56)12-6-5-9-17-47-42(59)45-22-44(23-45,24-45)25-60-35-19-32(51-52-39(35)46)31-10-7-8-11-34(31)55/h7-8,10-11,13-16,19,26,30,33,38,54-55H,5-6,9,12,17-18,20-25H2,1-4H3,(H2,46,52)(H,47,59)(H,48,57)(H,50,56)/t30-,33+,38-,44?,45?/m1/s1
• InChIKey: XSLHHFODKAQOCX-ZLMMXZRMSA-N
• XLogP: 4.90
• TPSA: 221.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	853.06
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[6-[[3-[[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxymethyl]bicyclo[1.1.1]pentane-1-carbonyl]amino]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[6-[[3-[[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxymethyl]bicyclo[1.1.1]pentane-1-carbonyl]amino]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 163373915) is (2S,4R)-1-[(2S)-2-[6-[[3-[[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxymethyl]bicyclo[1.1.1]pentane-1-carbonyl]amino]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[6-[[3-[[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxymethyl]bicyclo[1.1.1]pentane-1-carbonyl]amino]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[6-[[3-[[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxymethyl]bicyclo[1.1.1]pentane-1-carbonyl]amino]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCNC(=O)C23CC(COc4cc(-c5ccccc5O)nnc4N)(C2)C3)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[6-[[3-[[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxymethyl]bicyclo[1.1.1]pentane-1-carbonyl]amino]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is XSLHHFODKAQOCX-ZLMMXZRMSA-N. The full InChI is InChI=1S/C45H56N8O7S/c1-27-37(61-26-49-27)29-15-13-28(14-16-29)20-48-40(57)33-18-30(54)21-53(33)41(58)38(43(2,3)4)50-36(56)12-6-5-9-17-47-42(59)45-22-44(23-45,24-45)25-60-35-19-32(51-52-39(35)46)31-10-7-8-11-34(31)55/h7-8,10-11,13-16,19,26,30,33,38,54-55H,5-6,9,12,17-18,20-25H2,1-4H3,(H2,46,52)(H,47,59)(H,48,57)(H,50,56)/t30-,33+,38-,44?,45?/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[6-[[3-[[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxymethyl]bicyclo[1.1.1]pentane-1-carbonyl]amino]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[6-[[3-[[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxymethyl]bicyclo[1.1.1]pentane-1-carbonyl]amino]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 853.06 g/mol, XLogP of 4.90, 17 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[6-[[3-[[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxymethyl]bicyclo[1.1.1]pentane-1-carbonyl]amino]hexanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 163373915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).