(1-methoxy-1-oxopropan-2-yl) 4-chloro-3-[[3-[2-chloro-5-(1-dodecoxy-1-oxopropan-2-yl)oxycarbonylanilino]-3-oxo-2-(4,5,6,7-tetrachlorobenzotriazol-2-yl)propanoyl]amino]benzoate

C42H45Cl6N5O10 — CID 20659356

About (1-methoxy-1-oxopropan-2-yl) 4-chloro-3-[[3-[2-chloro-5-(1-dodecoxy-1-oxopropan-2-yl)oxycarbonylanilino]-3-oxo-2-(4,5,6,7-tetrachlorobenzotriazol-2-yl)propanoyl]amino]benzoate

(1-methoxy-1-oxopropan-2-yl) 4-chloro-3-[[3-[2-chloro-5-(1-dodecoxy-1-oxopropan-2-yl)oxycarbonylanilino]-3-oxo-2-(4,5,6,7-tetrachlorobenzotriazol-2-yl)propanoyl]amino]benzoate (PubChem CID 20659356) has the molecular formula C42H45Cl6N5O10 and a molecular weight of 992.56 g/mol. Its IUPAC name is (1-methoxy-1-oxopropan-2-yl) 4-chloro-3-[[3-[2-chloro-5-(1-dodecoxy-1-oxopropan-2-yl)oxycarbonylanilino]-3-oxo-2-(4,5,6,7-tetrachlorobenzotriazol-2-yl)propanoyl]amino]benzoate.

Molecular Properties

• Compound Name: (1-methoxy-1-oxopropan-2-yl) 4-chloro-3-[[3-[2-chloro-5-(1-dodecoxy-1-oxopropan-2-yl)oxycarbonylanilino]-3-oxo-2-(4,5,6,7-tetrachlorobenzotriazol-2-yl)propanoyl]amino]benzoate
• PubChem CID: 20659356
• Molecular Formula: C42H45Cl6N5O10
• Molecular Weight: 992.56 g/mol
• Exact Mass: 989.13
• IUPAC Name: (1-methoxy-1-oxopropan-2-yl) 4-chloro-3-[[3-[2-chloro-5-(1-dodecoxy-1-oxopropan-2-yl)oxycarbonylanilino]-3-oxo-2-(4,5,6,7-tetrachlorobenzotriazol-2-yl)propanoyl]amino]benzoate
• SMILES: CCCCCCCCCCCCOC(=O)C(C)OC(=O)c1ccc(Cl)c(NC(=O)C(C(=O)Nc2cc(C(=O)OC(C)C(=O)OC)ccc2Cl)n2nc3c(Cl)c(Cl)c(Cl)c(Cl)c3n2)c1
• InChI: InChI=1S/C42H45Cl6N5O10/c1-5-6-7-8-9-10-11-12-13-14-19-61-40(57)23(3)63-42(59)25-16-18-27(44)29(21-25)50-38(55)36(53-51-34-32(47)30(45)31(46)33(48)35(34)52-53)37(54)49-28-20-24(15-17-26(28)43)41(58)62-22(2)39(56)60-4/h15-18,20-23,36H,5-14,19H2,1-4H3,(H,49,54)(H,50,55)
• InChIKey: ROWRYNSOMBAVMD-UHFFFAOYSA-N
• XLogP: 10.90
• TPSA: 194.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	992.56
LogP ≤ 5	10.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1-methoxy-1-oxopropan-2-yl) 4-chloro-3-[[3-[2-chloro-5-(1-dodecoxy-1-oxopropan-2-yl)oxycarbonylanilino]-3-oxo-2-(4,5,6,7-tetrachlorobenzotriazol-2-yl)propanoyl]amino]benzoate?

The IUPAC name of (1-methoxy-1-oxopropan-2-yl) 4-chloro-3-[[3-[2-chloro-5-(1-dodecoxy-1-oxopropan-2-yl)oxycarbonylanilino]-3-oxo-2-(4,5,6,7-tetrachlorobenzotriazol-2-yl)propanoyl]amino]benzoate (CID 20659356) is (1-methoxy-1-oxopropan-2-yl) 4-chloro-3-[[3-[2-chloro-5-(1-dodecoxy-1-oxopropan-2-yl)oxycarbonylanilino]-3-oxo-2-(4,5,6,7-tetrachlorobenzotriazol-2-yl)propanoyl]amino]benzoate.

What is the SMILES notation for (1-methoxy-1-oxopropan-2-yl) 4-chloro-3-[[3-[2-chloro-5-(1-dodecoxy-1-oxopropan-2-yl)oxycarbonylanilino]-3-oxo-2-(4,5,6,7-tetrachlorobenzotriazol-2-yl)propanoyl]amino]benzoate?

The canonical SMILES for (1-methoxy-1-oxopropan-2-yl) 4-chloro-3-[[3-[2-chloro-5-(1-dodecoxy-1-oxopropan-2-yl)oxycarbonylanilino]-3-oxo-2-(4,5,6,7-tetrachlorobenzotriazol-2-yl)propanoyl]amino]benzoate is CCCCCCCCCCCCOC(=O)C(C)OC(=O)c1ccc(Cl)c(NC(=O)C(C(=O)Nc2cc(C(=O)OC(C)C(=O)OC)ccc2Cl)n2nc3c(Cl)c(Cl)c(Cl)c(Cl)c3n2)c1.

What is the InChIKey of (1-methoxy-1-oxopropan-2-yl) 4-chloro-3-[[3-[2-chloro-5-(1-dodecoxy-1-oxopropan-2-yl)oxycarbonylanilino]-3-oxo-2-(4,5,6,7-tetrachlorobenzotriazol-2-yl)propanoyl]amino]benzoate?

The InChIKey is ROWRYNSOMBAVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45Cl6N5O10/c1-5-6-7-8-9-10-11-12-13-14-19-61-40(57)23(3)63-42(59)25-16-18-27(44)29(21-25)50-38(55)36(53-51-34-32(47)30(45)31(46)33(48)35(34)52-53)37(54)49-28-20-24(15-17-26(28)43)41(58)62-22(2)39(56)60-4/h15-18,20-23,36H,5-14,19H2,1-4H3,(H,49,54)(H,50,55).

What are the key properties of (1-methoxy-1-oxopropan-2-yl) 4-chloro-3-[[3-[2-chloro-5-(1-dodecoxy-1-oxopropan-2-yl)oxycarbonylanilino]-3-oxo-2-(4,5,6,7-tetrachlorobenzotriazol-2-yl)propanoyl]amino]benzoate?

(1-methoxy-1-oxopropan-2-yl) 4-chloro-3-[[3-[2-chloro-5-(1-dodecoxy-1-oxopropan-2-yl)oxycarbonylanilino]-3-oxo-2-(4,5,6,7-tetrachlorobenzotriazol-2-yl)propanoyl]amino]benzoate has a molecular weight of 992.56 g/mol, XLogP of 10.90, 22 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methoxy-1-oxopropan-2-yl) 4-chloro-3-[[3-[2-chloro-5-(1-dodecoxy-1-oxopropan-2-yl)oxycarbonylanilino]-3-oxo-2-(4,5,6,7-tetrachlorobenzotriazol-2-yl)propanoyl]amino]benzoate is sourced from PubChem (CID 20659356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).