(2R,4S)-1-[(2R)-2-[3-[3-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-3-oxopropoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C43H55N9O7S — CID 153358662

About (2R,4S)-1-[(2R)-2-[3-[3-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-3-oxopropoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2R,4S)-1-[(2R)-2-[3-[3-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-3-oxopropoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 153358662) has the molecular formula C43H55N9O7S and a molecular weight of 842.04 g/mol. Its IUPAC name is (2R,4S)-1-[(2R)-2-[3-[3-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-3-oxopropoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4S)-1-[(2R)-2-[3-[3-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-3-oxopropoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 153358662
• Molecular Formula: C43H55N9O7S
• Molecular Weight: 842.04 g/mol
• Exact Mass: 841.39
• IUPAC Name: (2R,4S)-1-[(2R)-2-[3-[3-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-3-oxopropoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@@H](C)NC(=O)[C@H]2C[C@H](O)CN2C(=O)[C@H](NC(=O)CCOCCC(=O)N2CCN(c3cc(-c4ccccc4O)nnc3N)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C43H55N9O7S/c1-26(28-10-12-29(13-11-28)38-27(2)45-25-60-38)46-41(57)34-22-30(53)24-52(34)42(58)39(43(3,4)5)47-36(55)14-20-59-21-15-37(56)51-18-16-50(17-19-51)33-23-32(48-49-40(33)44)31-8-6-7-9-35(31)54/h6-13,23,25-26,30,34,39,53-54H,14-22,24H2,1-5H3,(H2,44,49)(H,46,57)(H,47,55)/t26-,30+,34-,39+/m1/s1
• InChIKey: FNFWZLPQHMGZPH-GATVUBNBSA-N
• XLogP: 3.68
• TPSA: 216.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.04
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	5
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 (2R,4S)-1-[(2R)-2-[3-[3-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-3-oxopropoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R,4S)-1-[(2R)-2-[3-[3-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-3-oxopropoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 153358662) is (2R,4S)-1-[(2R)-2-[3-[3-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-3-oxopropoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R,4S)-1-[(2R)-2-[3-[3-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-3-oxopropoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R,4S)-1-[(2R)-2-[3-[3-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-3-oxopropoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@@H](C)NC(=O)[C@H]2C[C@H](O)CN2C(=O)[C@H](NC(=O)CCOCCC(=O)N2CCN(c3cc(-c4ccccc4O)nnc3N)CC2)C(C)(C)C)cc1.

What is the InChIKey of (2R,4S)-1-[(2R)-2-[3-[3-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-3-oxopropoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is FNFWZLPQHMGZPH-GATVUBNBSA-N. The full InChI is InChI=1S/C43H55N9O7S/c1-26(28-10-12-29(13-11-28)38-27(2)45-25-60-38)46-41(57)34-22-30(53)24-52(34)42(58)39(43(3,4)5)47-36(55)14-20-59-21-15-37(56)51-18-16-50(17-19-51)33-23-32(48-49-40(33)44)31-8-6-7-9-35(31)54/h6-13,23,25-26,30,34,39,53-54H,14-22,24H2,1-5H3,(H2,44,49)(H,46,57)(H,47,55)/t26-,30+,34-,39+/m1/s1.

What are the key properties of (2R,4S)-1-[(2R)-2-[3-[3-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-3-oxopropoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2R,4S)-1-[(2R)-2-[3-[3-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-3-oxopropoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 842.04 g/mol, XLogP of 3.68, 14 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-1-[(2R)-2-[3-[3-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-3-oxopropoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 153358662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).