N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-[2-[[5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(methylcarbamoyl)pyridazin-3-yl]amino]-2-oxoethyl]nonanediamide

C49H63N13O8S — CID 169087145

About N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-[2-[[5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(methylcarbamoyl)pyridazin-3-yl]amino]-2-oxoethyl]nonanediamide

N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-[2-[[5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(methylcarbamoyl)pyridazin-3-yl]amino]-2-oxoethyl]nonanediamide (PubChem CID 169087145) has the molecular formula C49H63N13O8S and a molecular weight of 994.19 g/mol. Its IUPAC name is N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-[2-[[5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(methylcarbamoyl)pyridazin-3-yl]amino]-2-oxoethyl]nonanediamide.

Molecular Properties

• Compound Name: N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-[2-[[5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(methylcarbamoyl)pyridazin-3-yl]amino]-2-oxoethyl]nonanediamide
• PubChem CID: 169087145
• Molecular Formula: C49H63N13O8S
• Molecular Weight: 994.19 g/mol
• Exact Mass: 993.46
• IUPAC Name: N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-[2-[[5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(methylcarbamoyl)pyridazin-3-yl]amino]-2-oxoethyl]nonanediamide
• SMILES: CNC(=O)c1nnc(NC(=O)CNC(=O)CCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)cc1Nc1cccc(-c2ncn(C)n2)c1OC
• InChI: InChI=1S/C49H63N13O8S/c1-29-43(71-28-54-29)31-20-18-30(19-21-31)24-52-46(67)36-22-32(63)26-62(36)48(69)44(49(2,3)4)57-39(65)17-12-10-8-9-11-16-38(64)51-25-40(66)56-37-23-35(41(59-58-37)47(68)50-5)55-34-15-13-14-33(42(34)70-7)45-53-27-61(6)60-45/h13-15,18-21,23,27-28,32,36,44,63H,8-12,16-17,22,24-26H2,1-7H3,(H,50,68)(H,51,64)(H,52,67)(H,57,65)(H2,55,56,58,66)/t32-,36+,44-/m1/s1
• InChIKey: PEIQWOZZZMFDOW-UOEQDMMDSA-N
• XLogP: 4.41
• TPSA: 276.68 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	994.19
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-[2-[[5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(methylcarbamoyl)pyridazin-3-yl]amino]-2-oxoethyl]nonanediamide?

The IUPAC name of N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-[2-[[5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(methylcarbamoyl)pyridazin-3-yl]amino]-2-oxoethyl]nonanediamide (CID 169087145) is N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-[2-[[5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(methylcarbamoyl)pyridazin-3-yl]amino]-2-oxoethyl]nonanediamide.

What is the SMILES notation for N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-[2-[[5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(methylcarbamoyl)pyridazin-3-yl]amino]-2-oxoethyl]nonanediamide?

The canonical SMILES for N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-[2-[[5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(methylcarbamoyl)pyridazin-3-yl]amino]-2-oxoethyl]nonanediamide is CNC(=O)c1nnc(NC(=O)CNC(=O)CCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)cc1Nc1cccc(-c2ncn(C)n2)c1OC.

What is the InChIKey of N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-[2-[[5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(methylcarbamoyl)pyridazin-3-yl]amino]-2-oxoethyl]nonanediamide?

The InChIKey is PEIQWOZZZMFDOW-UOEQDMMDSA-N. The full InChI is InChI=1S/C49H63N13O8S/c1-29-43(71-28-54-29)31-20-18-30(19-21-31)24-52-46(67)36-22-32(63)26-62(36)48(69)44(49(2,3)4)57-39(65)17-12-10-8-9-11-16-38(64)51-25-40(66)56-37-23-35(41(59-58-37)47(68)50-5)55-34-15-13-14-33(42(34)70-7)45-53-27-61(6)60-45/h13-15,18-21,23,27-28,32,36,44,63H,8-12,16-17,22,24-26H2,1-7H3,(H,50,68)(H,51,64)(H,52,67)(H,57,65)(H2,55,56,58,66)/t32-,36+,44-/m1/s1.

What are the key properties of N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-[2-[[5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(methylcarbamoyl)pyridazin-3-yl]amino]-2-oxoethyl]nonanediamide?

N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-[2-[[5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(methylcarbamoyl)pyridazin-3-yl]amino]-2-oxoethyl]nonanediamide has a molecular weight of 994.19 g/mol, XLogP of 4.41, 22 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-[2-[[5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(methylcarbamoyl)pyridazin-3-yl]amino]-2-oxoethyl]nonanediamide is sourced from PubChem (CID 169087145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).