(1-dodecoxy-1-oxopropan-2-yl) 4-chloro-3-[[2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methyl-N-(2-phenylpropan-2-yloxycarbonyl)anilino]-2-imidazol-1-yl-4,4-dimethyl-3-oxopentanoyl]amino]benzoate

C54H75ClN6O10S — CID 22957664

About (1-dodecoxy-1-oxopropan-2-yl) 4-chloro-3-[[2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methyl-N-(2-phenylpropan-2-yloxycarbonyl)anilino]-2-imidazol-1-yl-4,4-dimethyl-3-oxopentanoyl]amino]benzoate

(1-dodecoxy-1-oxopropan-2-yl) 4-chloro-3-[[2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methyl-N-(2-phenylpropan-2-yloxycarbonyl)anilino]-2-imidazol-1-yl-4,4-dimethyl-3-oxopentanoyl]amino]benzoate (PubChem CID 22957664) has the molecular formula C54H75ClN6O10S and a molecular weight of 1035.75 g/mol. Its IUPAC name is (1-dodecoxy-1-oxopropan-2-yl) 4-chloro-3-[[2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methyl-N-(2-phenylpropan-2-yloxycarbonyl)anilino]-2-imidazol-1-yl-4,4-dimethyl-3-oxopentanoyl]amino]benzoate.

Molecular Properties

• Compound Name: (1-dodecoxy-1-oxopropan-2-yl) 4-chloro-3-[[2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methyl-N-(2-phenylpropan-2-yloxycarbonyl)anilino]-2-imidazol-1-yl-4,4-dimethyl-3-oxopentanoyl]amino]benzoate
• PubChem CID: 22957664
• Molecular Formula: C54H75ClN6O10S
• Molecular Weight: 1035.75 g/mol
• Exact Mass: 1034.50
• IUPAC Name: (1-dodecoxy-1-oxopropan-2-yl) 4-chloro-3-[[2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methyl-N-(2-phenylpropan-2-yloxycarbonyl)anilino]-2-imidazol-1-yl-4,4-dimethyl-3-oxopentanoyl]amino]benzoate
• SMILES: CCCCCCCCCCCCOC(=O)C(C)OC(=O)c1ccc(Cl)c(NC(=O)C(C(=O)C(C)(C)C)(N(C(=O)OC(C)(C)c2ccccc2)c2ccc(N(CC)CCNS(C)(=O)=O)cc2C)n2ccnc2)c1
• InChI: InChI=1S/C54H75ClN6O10S/c1-11-13-14-15-16-17-18-19-20-24-35-69-47(62)40(4)70-48(63)41-27-29-44(55)45(37-41)58-50(65)54(49(64)52(5,6)7,60-34-31-56-38-60)61(51(66)71-53(8,9)42-25-22-21-23-26-42)46-30-28-43(36-39(46)3)59(12-2)33-32-57-72(10,67)68/h21-23,25-31,34,36-38,40,57H,11-20,24,32-33,35H2,1-10H3,(H,58,65)
• InChIKey: KCZGXKBKTVLNPI-UHFFFAOYSA-N
• XLogP: 10.72
• TPSA: 195.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 28
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1035.75
LogP ≤ 5	10.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1-dodecoxy-1-oxopropan-2-yl) 4-chloro-3-[[2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methyl-N-(2-phenylpropan-2-yloxycarbonyl)anilino]-2-imidazol-1-yl-4,4-dimethyl-3-oxopentanoyl]amino]benzoate?

The IUPAC name of (1-dodecoxy-1-oxopropan-2-yl) 4-chloro-3-[[2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methyl-N-(2-phenylpropan-2-yloxycarbonyl)anilino]-2-imidazol-1-yl-4,4-dimethyl-3-oxopentanoyl]amino]benzoate (CID 22957664) is (1-dodecoxy-1-oxopropan-2-yl) 4-chloro-3-[[2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methyl-N-(2-phenylpropan-2-yloxycarbonyl)anilino]-2-imidazol-1-yl-4,4-dimethyl-3-oxopentanoyl]amino]benzoate.

What is the SMILES notation for (1-dodecoxy-1-oxopropan-2-yl) 4-chloro-3-[[2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methyl-N-(2-phenylpropan-2-yloxycarbonyl)anilino]-2-imidazol-1-yl-4,4-dimethyl-3-oxopentanoyl]amino]benzoate?

The canonical SMILES for (1-dodecoxy-1-oxopropan-2-yl) 4-chloro-3-[[2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methyl-N-(2-phenylpropan-2-yloxycarbonyl)anilino]-2-imidazol-1-yl-4,4-dimethyl-3-oxopentanoyl]amino]benzoate is CCCCCCCCCCCCOC(=O)C(C)OC(=O)c1ccc(Cl)c(NC(=O)C(C(=O)C(C)(C)C)(N(C(=O)OC(C)(C)c2ccccc2)c2ccc(N(CC)CCNS(C)(=O)=O)cc2C)n2ccnc2)c1.

What is the InChIKey of (1-dodecoxy-1-oxopropan-2-yl) 4-chloro-3-[[2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methyl-N-(2-phenylpropan-2-yloxycarbonyl)anilino]-2-imidazol-1-yl-4,4-dimethyl-3-oxopentanoyl]amino]benzoate?

The InChIKey is KCZGXKBKTVLNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H75ClN6O10S/c1-11-13-14-15-16-17-18-19-20-24-35-69-47(62)40(4)70-48(63)41-27-29-44(55)45(37-41)58-50(65)54(49(64)52(5,6)7,60-34-31-56-38-60)61(51(66)71-53(8,9)42-25-22-21-23-26-42)46-30-28-43(36-39(46)3)59(12-2)33-32-57-72(10,67)68/h21-23,25-31,34,36-38,40,57H,11-20,24,32-33,35H2,1-10H3,(H,58,65).

What are the key properties of (1-dodecoxy-1-oxopropan-2-yl) 4-chloro-3-[[2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methyl-N-(2-phenylpropan-2-yloxycarbonyl)anilino]-2-imidazol-1-yl-4,4-dimethyl-3-oxopentanoyl]amino]benzoate?

(1-dodecoxy-1-oxopropan-2-yl) 4-chloro-3-[[2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methyl-N-(2-phenylpropan-2-yloxycarbonyl)anilino]-2-imidazol-1-yl-4,4-dimethyl-3-oxopentanoyl]amino]benzoate has a molecular weight of 1035.75 g/mol, XLogP of 10.72, 28 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1-dodecoxy-1-oxopropan-2-yl) 4-chloro-3-[[2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methyl-N-(2-phenylpropan-2-yloxycarbonyl)anilino]-2-imidazol-1-yl-4,4-dimethyl-3-oxopentanoyl]amino]benzoate is sourced from PubChem (CID 22957664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).