[1-[3,3-dimethyl-2-[11-[[4-[[2-[(2-methylpyrrolidin-1-yl)methyl]-3H-benzimidazol-5-yl]carbamoyl]benzoyl]amino]undecanoylamino]butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] dihydrogen phosphate

C54H72N9O9PS — CID 170426189

About [1-[3,3-dimethyl-2-[11-[[4-[[2-[(2-methylpyrrolidin-1-yl)methyl]-3H-benzimidazol-5-yl]carbamoyl]benzoyl]amino]undecanoylamino]butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] dihydrogen phosphate

[1-[3,3-dimethyl-2-[11-[[4-[[2-[(2-methylpyrrolidin-1-yl)methyl]-3H-benzimidazol-5-yl]carbamoyl]benzoyl]amino]undecanoylamino]butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] dihydrogen phosphate (PubChem CID 170426189) has the molecular formula C54H72N9O9PS and a molecular weight of 1054.26 g/mol. Its IUPAC name is [1-[3,3-dimethyl-2-[11-[[4-[[2-[(2-methylpyrrolidin-1-yl)methyl]-3H-benzimidazol-5-yl]carbamoyl]benzoyl]amino]undecanoylamino]butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [1-[3,3-dimethyl-2-[11-[[4-[[2-[(2-methylpyrrolidin-1-yl)methyl]-3H-benzimidazol-5-yl]carbamoyl]benzoyl]amino]undecanoylamino]butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] dihydrogen phosphate
• PubChem CID: 170426189
• Molecular Formula: C54H72N9O9PS
• Molecular Weight: 1054.26 g/mol
• Exact Mass: 1053.49
• IUPAC Name: [1-[3,3-dimethyl-2-[11-[[4-[[2-[(2-methylpyrrolidin-1-yl)methyl]-3H-benzimidazol-5-yl]carbamoyl]benzoyl]amino]undecanoylamino]butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] dihydrogen phosphate
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)C2CC(OP(=O)(O)O)CN2C(=O)C(NC(=O)CCCCCCCCCCNC(=O)c2ccc(C(=O)Nc3ccc4nc(CN5CCCC5C)[nH]c4c3)cc2)C(C)(C)C)cc1
• InChI: InChI=1S/C54H72N9O9PS/c1-35-15-14-28-62(35)33-46-59-43-26-25-41(29-44(43)60-46)58-51(66)40-23-21-39(22-24-40)50(65)55-27-13-11-9-7-6-8-10-12-16-47(64)61-49(54(3,4)5)53(68)63-32-42(72-73(69,70)71)30-45(63)52(67)56-31-37-17-19-38(20-18-37)48-36(2)57-34-74-48/h17-26,29,34-35,42,45,49H,6-16,27-28,30-33H2,1-5H3,(H,55,65)(H,56,67)(H,58,66)(H,59,60)(H,61,64)(H2,69,70,71)
• InChIKey: LHCJUHWWGPWVLZ-UHFFFAOYSA-N
• XLogP: 8.40
• TPSA: 248.28 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1054.26
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[3,3-dimethyl-2-[11-[[4-[[2-[(2-methylpyrrolidin-1-yl)methyl]-3H-benzimidazol-5-yl]carbamoyl]benzoyl]amino]undecanoylamino]butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] dihydrogen phosphate?

The IUPAC name of [1-[3,3-dimethyl-2-[11-[[4-[[2-[(2-methylpyrrolidin-1-yl)methyl]-3H-benzimidazol-5-yl]carbamoyl]benzoyl]amino]undecanoylamino]butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] dihydrogen phosphate (CID 170426189) is [1-[3,3-dimethyl-2-[11-[[4-[[2-[(2-methylpyrrolidin-1-yl)methyl]-3H-benzimidazol-5-yl]carbamoyl]benzoyl]amino]undecanoylamino]butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] dihydrogen phosphate.

What is the SMILES notation for [1-[3,3-dimethyl-2-[11-[[4-[[2-[(2-methylpyrrolidin-1-yl)methyl]-3H-benzimidazol-5-yl]carbamoyl]benzoyl]amino]undecanoylamino]butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] dihydrogen phosphate?

The canonical SMILES for [1-[3,3-dimethyl-2-[11-[[4-[[2-[(2-methylpyrrolidin-1-yl)methyl]-3H-benzimidazol-5-yl]carbamoyl]benzoyl]amino]undecanoylamino]butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] dihydrogen phosphate is Cc1ncsc1-c1ccc(CNC(=O)C2CC(OP(=O)(O)O)CN2C(=O)C(NC(=O)CCCCCCCCCCNC(=O)c2ccc(C(=O)Nc3ccc4nc(CN5CCCC5C)[nH]c4c3)cc2)C(C)(C)C)cc1.

What is the InChIKey of [1-[3,3-dimethyl-2-[11-[[4-[[2-[(2-methylpyrrolidin-1-yl)methyl]-3H-benzimidazol-5-yl]carbamoyl]benzoyl]amino]undecanoylamino]butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] dihydrogen phosphate?

The InChIKey is LHCJUHWWGPWVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H72N9O9PS/c1-35-15-14-28-62(35)33-46-59-43-26-25-41(29-44(43)60-46)58-51(66)40-23-21-39(22-24-40)50(65)55-27-13-11-9-7-6-8-10-12-16-47(64)61-49(54(3,4)5)53(68)63-32-42(72-73(69,70)71)30-45(63)52(67)56-31-37-17-19-38(20-18-37)48-36(2)57-34-74-48/h17-26,29,34-35,42,45,49H,6-16,27-28,30-33H2,1-5H3,(H,55,65)(H,56,67)(H,58,66)(H,59,60)(H,61,64)(H2,69,70,71).

What are the key properties of [1-[3,3-dimethyl-2-[11-[[4-[[2-[(2-methylpyrrolidin-1-yl)methyl]-3H-benzimidazol-5-yl]carbamoyl]benzoyl]amino]undecanoylamino]butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] dihydrogen phosphate?

[1-[3,3-dimethyl-2-[11-[[4-[[2-[(2-methylpyrrolidin-1-yl)methyl]-3H-benzimidazol-5-yl]carbamoyl]benzoyl]amino]undecanoylamino]butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] dihydrogen phosphate has a molecular weight of 1054.26 g/mol, XLogP of 8.40, 24 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3,3-dimethyl-2-[11-[[4-[[2-[(2-methylpyrrolidin-1-yl)methyl]-3H-benzimidazol-5-yl]carbamoyl]benzoyl]amino]undecanoylamino]butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] dihydrogen phosphate is sourced from PubChem (CID 170426189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).