N'-[(2S)-3,3-dimethyl-1-[(2S)-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-N-[4-[5-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-2H-indazol-3-yl]butyl]pentanediamide

C46H64N8O6S — CID 177188431

About N'-[(2S)-3,3-dimethyl-1-[(2S)-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-N-[4-[5-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-2H-indazol-3-yl]butyl]pentanediamide

N'-[(2S)-3,3-dimethyl-1-[(2S)-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-N-[4-[5-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-2H-indazol-3-yl]butyl]pentanediamide (PubChem CID 177188431) has the molecular formula C46H64N8O6S and a molecular weight of 857.13 g/mol. Its IUPAC name is N'-[(2S)-3,3-dimethyl-1-[(2S)-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-N-[4-[5-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-2H-indazol-3-yl]butyl]pentanediamide.

Molecular Properties

• Compound Name: N'-[(2S)-3,3-dimethyl-1-[(2S)-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-N-[4-[5-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-2H-indazol-3-yl]butyl]pentanediamide
• PubChem CID: 177188431
• Molecular Formula: C46H64N8O6S
• Molecular Weight: 857.13 g/mol
• Exact Mass: 856.47
• IUPAC Name: N'-[(2S)-3,3-dimethyl-1-[(2S)-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-N-[4-[5-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-2H-indazol-3-yl]butyl]pentanediamide
• SMILES: COc1cc2c(CCCCNC(=O)CCCC(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)[nH]nc2cc1OCCCN1CCCC1
• InChI: InChI=1S/C46H64N8O6S/c1-31-42(61-30-49-31)33-19-17-32(18-20-33)29-48-44(57)37-14-11-25-54(37)45(58)43(46(2,3)4)50-41(56)16-10-15-40(55)47-21-7-6-13-35-34-27-38(59-5)39(28-36(34)52-51-35)60-26-12-24-53-22-8-9-23-53/h17-20,27-28,30,37,43H,6-16,21-26,29H2,1-5H3,(H,47,55)(H,48,57)(H,50,56)(H,51,52)/t37-,43+/m0/s1
• InChIKey: SNXYWSANIRJMJP-HQLCZOSHSA-N
• XLogP: 6.32
• TPSA: 170.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.13
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[(2S)-3,3-dimethyl-1-[(2S)-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-N-[4-[5-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-2H-indazol-3-yl]butyl]pentanediamide?

The IUPAC name of N'-[(2S)-3,3-dimethyl-1-[(2S)-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-N-[4-[5-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-2H-indazol-3-yl]butyl]pentanediamide (CID 177188431) is N'-[(2S)-3,3-dimethyl-1-[(2S)-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-N-[4-[5-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-2H-indazol-3-yl]butyl]pentanediamide.

What is the SMILES notation for N'-[(2S)-3,3-dimethyl-1-[(2S)-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-N-[4-[5-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-2H-indazol-3-yl]butyl]pentanediamide?

The canonical SMILES for N'-[(2S)-3,3-dimethyl-1-[(2S)-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-N-[4-[5-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-2H-indazol-3-yl]butyl]pentanediamide is COc1cc2c(CCCCNC(=O)CCCC(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)[nH]nc2cc1OCCCN1CCCC1.

What is the InChIKey of N'-[(2S)-3,3-dimethyl-1-[(2S)-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-N-[4-[5-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-2H-indazol-3-yl]butyl]pentanediamide?

The InChIKey is SNXYWSANIRJMJP-HQLCZOSHSA-N. The full InChI is InChI=1S/C46H64N8O6S/c1-31-42(61-30-49-31)33-19-17-32(18-20-33)29-48-44(57)37-14-11-25-54(37)45(58)43(46(2,3)4)50-41(56)16-10-15-40(55)47-21-7-6-13-35-34-27-38(59-5)39(28-36(34)52-51-35)60-26-12-24-53-22-8-9-23-53/h17-20,27-28,30,37,43H,6-16,21-26,29H2,1-5H3,(H,47,55)(H,48,57)(H,50,56)(H,51,52)/t37-,43+/m0/s1.

What are the key properties of N'-[(2S)-3,3-dimethyl-1-[(2S)-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-N-[4-[5-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-2H-indazol-3-yl]butyl]pentanediamide?

N'-[(2S)-3,3-dimethyl-1-[(2S)-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-N-[4-[5-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-2H-indazol-3-yl]butyl]pentanediamide has a molecular weight of 857.13 g/mol, XLogP of 6.32, 21 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(2S)-3,3-dimethyl-1-[(2S)-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-N-[4-[5-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-2H-indazol-3-yl]butyl]pentanediamide is sourced from PubChem (CID 177188431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).