(2S,4R)-1-[(2S)-2-[[2-[4-[3-amino-6-(2-methoxyphenyl)pyridazin-4-yl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;methane

C41H55N9O5S — CID 159659257

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

(2S,4R)-1-[(2S)-2-[[2-[4-[3-amino-6-(2-methoxyphenyl)pyridazin-4-yl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;methane (PubChem CID 159659257) has the molecular formula C41H55N9O5S and a molecular weight of 786.02 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[4-[3-amino-6-(2-methoxyphenyl)pyridazin-4-yl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;methane.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[[2-[4-[3-amino-6-(2-methoxyphenyl)pyridazin-4-yl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;methane
• PubChem CID: 159659257
• Molecular Formula: C41H55N9O5S
• Molecular Weight: 786.02 g/mol
• Exact Mass: 785.40
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[2-[4-[3-amino-6-(2-methoxyphenyl)pyridazin-4-yl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;methane
• SMILES: C.COc1ccccc1-c1cc(N2CCN(CC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)c3ccc(-c4scnc4C)cc3)C(C)(C)C)CC2)c(N)nn1
• InChI: InChI=1S/C40H51N9O5S.CH4/c1-24(26-11-13-27(14-12-26)35-25(2)42-23-55-35)43-38(52)32-19-28(50)21-49(32)39(53)36(40(3,4)5)44-34(51)22-47-15-17-48(18-16-47)31-20-30(45-46-37(31)41)29-9-7-8-10-33(29)54-6;/h7-14,20,23-24,28,32,36,50H,15-19,21-22H2,1-6H3,(H2,41,46)(H,43,52)(H,44,51);1H4/t24-,28+,32-,36+;/m0./s1
• InChIKey: MSOXMMVOTRYLDY-FNJMDKCESA-N
• XLogP: 4.29
• TPSA: 179.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.02
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[4-[3-amino-6-(2-methoxyphenyl)pyridazin-4-yl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;methane?

The IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[4-[3-amino-6-(2-methoxyphenyl)pyridazin-4-yl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;methane (CID 159659257) is (2S,4R)-1-[(2S)-2-[[2-[4-[3-amino-6-(2-methoxyphenyl)pyridazin-4-yl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;methane.

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

The canonical SMILES for (2S,4R)-1-[(2S)-2-[[2-[4-[3-amino-6-(2-methoxyphenyl)pyridazin-4-yl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;methane is C.COc1ccccc1-c1cc(N2CCN(CC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)c3ccc(-c4scnc4C)cc3)C(C)(C)C)CC2)c(N)nn1.

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

The InChIKey is MSOXMMVOTRYLDY-FNJMDKCESA-N. The full InChI is InChI=1S/C40H51N9O5S.CH4/c1-24(26-11-13-27(14-12-26)35-25(2)42-23-55-35)43-38(52)32-19-28(50)21-49(32)39(53)36(40(3,4)5)44-34(51)22-47-15-17-48(18-16-47)31-20-30(45-46-37(31)41)29-9-7-8-10-33(29)54-6;/h7-14,20,23-24,28,32,36,50H,15-19,21-22H2,1-6H3,(H2,41,46)(H,43,52)(H,44,51);1H4/t24-,28+,32-,36+;/m0./s1.

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

(2S,4R)-1-[(2S)-2-[[2-[4-[3-amino-6-(2-methoxyphenyl)pyridazin-4-yl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;methane has a molecular weight of 786.02 g/mol, XLogP of 4.29, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[2-[4-[3-amino-6-(2-methoxyphenyl)pyridazin-4-yl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;methane is sourced from PubChem (CID 159659257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).