1-N-[11-[[(3S)-3-[[(2S)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]undecyl]-4-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzene-1,4-dicarboxamide

C60H79FN10O7S — CID 163266213

About 1-N-[11-[[(3S)-3-[[(2S)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]undecyl]-4-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzene-1,4-dicarboxamide

1-N-[11-[[(3S)-3-[[(2S)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]undecyl]-4-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzene-1,4-dicarboxamide (PubChem CID 163266213) has the molecular formula C60H79FN10O7S and a molecular weight of 1103.42 g/mol. Its IUPAC name is 1-N-[11-[[(3S)-3-[[(2S)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]undecyl]-4-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzene-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[11-[[(3S)-3-[[(2S)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]undecyl]-4-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzene-1,4-dicarboxamide
• PubChem CID: 163266213
• Molecular Formula: C60H79FN10O7S
• Molecular Weight: 1103.42 g/mol
• Exact Mass: 1102.58
• IUPAC Name: 1-N-[11-[[(3S)-3-[[(2S)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]undecyl]-4-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzene-1,4-dicarboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](CC(=O)NCCCCCCCCCCCNC(=O)c2ccc(C(=O)Nc3ccc4nc(CN5CCC[C@@H]5C)[nH]c4c3)cc2)NC(=O)[C@@H]2CC(O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C60H79FN10O7S/c1-38-16-15-31-70(38)36-50-66-46-26-25-44(32-48(46)67-50)65-55(75)43-23-21-42(22-24-43)54(74)63-30-14-12-10-8-6-7-9-11-13-29-62-51(73)34-47(40-17-19-41(20-18-40)52-39(2)64-37-79-52)68-56(76)49-33-45(72)35-71(49)57(77)53(59(3,4)5)69-58(78)60(61)27-28-60/h17-26,32,37-38,45,47,49,53,72H,6-16,27-31,33-36H2,1-5H3,(H,62,73)(H,63,74)(H,65,75)(H,66,67)(H,68,76)(H,69,78)/t38-,45?,47-,49-,53+/m0/s1
• InChIKey: VXZLBACPVROJIM-YOJYDDPYSA-N
• XLogP: 8.83
• TPSA: 230.85 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 26
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1103.42
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-[11-[[(3S)-3-[[(2S)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]undecyl]-4-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzene-1,4-dicarboxamide?

The IUPAC name of 1-N-[11-[[(3S)-3-[[(2S)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]undecyl]-4-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzene-1,4-dicarboxamide (CID 163266213) is 1-N-[11-[[(3S)-3-[[(2S)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]undecyl]-4-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzene-1,4-dicarboxamide.

What is the SMILES notation for 1-N-[11-[[(3S)-3-[[(2S)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]undecyl]-4-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzene-1,4-dicarboxamide?

The canonical SMILES for 1-N-[11-[[(3S)-3-[[(2S)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]undecyl]-4-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzene-1,4-dicarboxamide is Cc1ncsc1-c1ccc([C@H](CC(=O)NCCCCCCCCCCCNC(=O)c2ccc(C(=O)Nc3ccc4nc(CN5CCC[C@@H]5C)[nH]c4c3)cc2)NC(=O)[C@@H]2CC(O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)cc1.

What is the InChIKey of 1-N-[11-[[(3S)-3-[[(2S)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]undecyl]-4-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzene-1,4-dicarboxamide?

The InChIKey is VXZLBACPVROJIM-YOJYDDPYSA-N. The full InChI is InChI=1S/C60H79FN10O7S/c1-38-16-15-31-70(38)36-50-66-46-26-25-44(32-48(46)67-50)65-55(75)43-23-21-42(22-24-43)54(74)63-30-14-12-10-8-6-7-9-11-13-29-62-51(73)34-47(40-17-19-41(20-18-40)52-39(2)64-37-79-52)68-56(76)49-33-45(72)35-71(49)57(77)53(59(3,4)5)69-58(78)60(61)27-28-60/h17-26,32,37-38,45,47,49,53,72H,6-16,27-31,33-36H2,1-5H3,(H,62,73)(H,63,74)(H,65,75)(H,66,67)(H,68,76)(H,69,78)/t38-,45?,47-,49-,53+/m0/s1.

What are the key properties of 1-N-[11-[[(3S)-3-[[(2S)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]undecyl]-4-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzene-1,4-dicarboxamide?

1-N-[11-[[(3S)-3-[[(2S)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]undecyl]-4-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzene-1,4-dicarboxamide has a molecular weight of 1103.42 g/mol, XLogP of 8.83, 26 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[11-[[(3S)-3-[[(2S)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]undecyl]-4-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 163266213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).