3-[amino-[(Z)-2-amino-2-(3-methyl-2-methylsulfinyl-1H-imidazol-3-ium-4-yl)ethenyl]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide

C27H38N7O5S2+ — CID 143110641

About 3-[amino-[(Z)-2-amino-2-(3-methyl-2-methylsulfinyl-1H-imidazol-3-ium-4-yl)ethenyl]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide

3-[amino-[(Z)-2-amino-2-(3-methyl-2-methylsulfinyl-1H-imidazol-3-ium-4-yl)ethenyl]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide (PubChem CID 143110641) has the molecular formula C27H38N7O5S2+ and a molecular weight of 604.78 g/mol. Its IUPAC name is 3-[amino-[(Z)-2-amino-2-(3-methyl-2-methylsulfinyl-1H-imidazol-3-ium-4-yl)ethenyl]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: 3-[amino-[(Z)-2-amino-2-(3-methyl-2-methylsulfinyl-1H-imidazol-3-ium-4-yl)ethenyl]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide
• PubChem CID: 143110641
• Molecular Formula: C27H38N7O5S2+
• Molecular Weight: 604.78 g/mol
• Exact Mass: 604.24
• IUPAC Name: 3-[amino-[(Z)-2-amino-2-(3-methyl-2-methylsulfinyl-1H-imidazol-3-ium-4-yl)ethenyl]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide
• SMILES: COc1c(NC(=O)c2ccc(C)c(N(N)/C=C(\N)c3c[nH]c(S(C)=O)[n+]3C)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
• InChI: InChI=1S/C27H37N7O5S2/c1-16-9-10-17(11-22(16)34(29)15-19(28)23-14-30-26(33(23)5)40(7)36)25(35)31-20-12-18(27(2,3)4)13-21(24(20)39-6)32-41(8,37)38/h9-15,32H,28-29H2,1-8H3,(H,31,35)/p+1/b19-15-
• InChIKey: SHTOQDSURAEHQJ-CYVLTUHYSA-O
• XLogP: 2.45
• TPSA: 176.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.78
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[amino-[(Z)-2-amino-2-(3-methyl-2-methylsulfinyl-1H-imidazol-3-ium-4-yl)ethenyl]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide?

The IUPAC name of 3-[amino-[(Z)-2-amino-2-(3-methyl-2-methylsulfinyl-1H-imidazol-3-ium-4-yl)ethenyl]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide (CID 143110641) is 3-[amino-[(Z)-2-amino-2-(3-methyl-2-methylsulfinyl-1H-imidazol-3-ium-4-yl)ethenyl]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide.

What is the SMILES notation for 3-[amino-[(Z)-2-amino-2-(3-methyl-2-methylsulfinyl-1H-imidazol-3-ium-4-yl)ethenyl]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide?

The canonical SMILES for 3-[amino-[(Z)-2-amino-2-(3-methyl-2-methylsulfinyl-1H-imidazol-3-ium-4-yl)ethenyl]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide is COc1c(NC(=O)c2ccc(C)c(N(N)/C=C(\N)c3c[nH]c(S(C)=O)[n+]3C)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O.

What is the InChIKey of 3-[amino-[(Z)-2-amino-2-(3-methyl-2-methylsulfinyl-1H-imidazol-3-ium-4-yl)ethenyl]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide?

The InChIKey is SHTOQDSURAEHQJ-CYVLTUHYSA-O. The full InChI is InChI=1S/C27H37N7O5S2/c1-16-9-10-17(11-22(16)34(29)15-19(28)23-14-30-26(33(23)5)40(7)36)25(35)31-20-12-18(27(2,3)4)13-21(24(20)39-6)32-41(8,37)38/h9-15,32H,28-29H2,1-8H3,(H,31,35)/p+1/b19-15-.

What are the key properties of 3-[amino-[(Z)-2-amino-2-(3-methyl-2-methylsulfinyl-1H-imidazol-3-ium-4-yl)ethenyl]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide?

3-[amino-[(Z)-2-amino-2-(3-methyl-2-methylsulfinyl-1H-imidazol-3-ium-4-yl)ethenyl]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide has a molecular weight of 604.78 g/mol, XLogP of 2.45, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[amino-[(Z)-2-amino-2-(3-methyl-2-methylsulfinyl-1H-imidazol-3-ium-4-yl)ethenyl]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide is sourced from PubChem (CID 143110641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).