N-[(2S)-2-[(4-butoxy-2,6-dimethylphenyl)sulfonylamino]-3-oxobutyl]-1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carboxamide

C30H39N7O5S — CID 59644923

About N-[(2S)-2-[(4-butoxy-2,6-dimethylphenyl)sulfonylamino]-3-oxobutyl]-1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carboxamide

N-[(2S)-2-[(4-butoxy-2,6-dimethylphenyl)sulfonylamino]-3-oxobutyl]-1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carboxamide (PubChem CID 59644923) has the molecular formula C30H39N7O5S and a molecular weight of 609.75 g/mol. Its IUPAC name is N-[(2S)-2-[(4-butoxy-2,6-dimethylphenyl)sulfonylamino]-3-oxobutyl]-1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-2-[(4-butoxy-2,6-dimethylphenyl)sulfonylamino]-3-oxobutyl]-1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carboxamide
• PubChem CID: 59644923
• Molecular Formula: C30H39N7O5S
• Molecular Weight: 609.75 g/mol
• Exact Mass: 609.27
• IUPAC Name: N-[(2S)-2-[(4-butoxy-2,6-dimethylphenyl)sulfonylamino]-3-oxobutyl]-1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carboxamide
• SMILES: CCCCOc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c2ccc3c(cnn3CCCNc3ncc[nH]3)c2)C(C)=O)c(C)c1
• InChI: InChI=1S/C30H39N7O5S/c1-5-6-14-42-25-15-20(2)28(21(3)16-25)43(40,41)36-26(22(4)38)19-34-29(39)23-8-9-27-24(17-23)18-35-37(27)13-7-10-31-30-32-11-12-33-30/h8-9,11-12,15-18,26,36H,5-7,10,13-14,19H2,1-4H3,(H,34,39)(H2,31,32,33)/t26-/m0/s1
• InChIKey: RQTNHIFILSOWED-SANMLTNESA-N
• XLogP: 3.72
• TPSA: 160.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.75
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[(4-butoxy-2,6-dimethylphenyl)sulfonylamino]-3-oxobutyl]-1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carboxamide?

The IUPAC name of N-[(2S)-2-[(4-butoxy-2,6-dimethylphenyl)sulfonylamino]-3-oxobutyl]-1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carboxamide (CID 59644923) is N-[(2S)-2-[(4-butoxy-2,6-dimethylphenyl)sulfonylamino]-3-oxobutyl]-1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carboxamide.

What is the SMILES notation for N-[(2S)-2-[(4-butoxy-2,6-dimethylphenyl)sulfonylamino]-3-oxobutyl]-1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carboxamide?

The canonical SMILES for N-[(2S)-2-[(4-butoxy-2,6-dimethylphenyl)sulfonylamino]-3-oxobutyl]-1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carboxamide is CCCCOc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c2ccc3c(cnn3CCCNc3ncc[nH]3)c2)C(C)=O)c(C)c1.

What is the InChIKey of N-[(2S)-2-[(4-butoxy-2,6-dimethylphenyl)sulfonylamino]-3-oxobutyl]-1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carboxamide?

The InChIKey is RQTNHIFILSOWED-SANMLTNESA-N. The full InChI is InChI=1S/C30H39N7O5S/c1-5-6-14-42-25-15-20(2)28(21(3)16-25)43(40,41)36-26(22(4)38)19-34-29(39)23-8-9-27-24(17-23)18-35-37(27)13-7-10-31-30-32-11-12-33-30/h8-9,11-12,15-18,26,36H,5-7,10,13-14,19H2,1-4H3,(H,34,39)(H2,31,32,33)/t26-/m0/s1.

What are the key properties of N-[(2S)-2-[(4-butoxy-2,6-dimethylphenyl)sulfonylamino]-3-oxobutyl]-1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carboxamide?

N-[(2S)-2-[(4-butoxy-2,6-dimethylphenyl)sulfonylamino]-3-oxobutyl]-1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carboxamide has a molecular weight of 609.75 g/mol, XLogP of 3.72, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-[(4-butoxy-2,6-dimethylphenyl)sulfonylamino]-3-oxobutyl]-1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carboxamide is sourced from PubChem (CID 59644923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).