benzyl N-[[6-(2-ethoxy-3-pyridinyl)-3-[(2R)-4-[6-ethoxy-2-(trifluoromethyl)pyridine-3-carbonyl]-2-ethylpiperazin-1-yl]-2-pyridinyl]methyl]-N-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propyl]carbamate

C52H70F3N7O11 — CID 170538919

IUPACbenzyl N-[[6-(2-ethoxy-3-pyridinyl)-3-[(2R)-4-[6-ethoxy-2-(trifluoromethyl)pyridine-3-carbonyl]-2-ethylpiperazin-1-yl]-2-pyridinyl]methyl]-N-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propyl]carbamate
SMILESCCOc1ccc(C(=O)N2CCN(c3ccc(-c4cccnc4OCC)nc3CN(CCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)C(=O)OCc3ccccc3)[C@H](CC)C2)c(C(F)(F)F)n1
InChIInChI=1S/C52H70F3N7O11/c1-7-39-35-60(48(63)41-18-21-45(70-8-2)59-46(41)52(53,54)55)25-26-62(39)44-20-19-42(40-17-13-22-56-47(40)71-9-3)58-43(44)36-61(50(65)72-37-38-15-11-10-12-16-38)24-14-27-66-29-31-68-33-34-69-32-30-67-28-23-57-49(64)73-51(4,5)6/h10-13,15-22,39H,7-9,14,23-37H2,1-6H3,(H,57,64)/t39-/m1/s1
InChIKeyIJCCBVGMECEZQA-LDLOPFEMSA-N
MW1026.16 g/mol
LogP8.22
Rot. Bonds28

About benzyl N-[[6-(2-ethoxy-3-pyridinyl)-3-[(2R)-4-[6-ethoxy-2-(trifluoromethyl)pyridine-3-carbonyl]-2-ethylpiperazin-1-yl]-2-pyridinyl]methyl]-N-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propyl]carbamate

benzyl N-[[6-(2-ethoxy-3-pyridinyl)-3-[(2R)-4-[6-ethoxy-2-(trifluoromethyl)pyridine-3-carbonyl]-2-ethylpiperazin-1-yl]-2-pyridinyl]methyl]-N-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propyl]carbamate (PubChem CID 170538919) has the molecular formula C52H70F3N7O11 and a molecular weight of 1026.16 g/mol. Its IUPAC name is benzyl N-[[6-(2-ethoxy-3-pyridinyl)-3-[(2R)-4-[6-ethoxy-2-(trifluoromethyl)pyridine-3-carbonyl]-2-ethylpiperazin-1-yl]-2-pyridinyl]methyl]-N-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[6-(2-ethoxy-3-pyridinyl)-3-[(2R)-4-[6-ethoxy-2-(trifluoromethyl)pyridine-3-carbonyl]-2-ethylpiperazin-1-yl]-2-pyridinyl]methyl]-N-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propyl]carbamate
PubChem CID170538919
Molecular FormulaC52H70F3N7O11
Molecular Weight1026.16 g/mol
Exact Mass1025.51
IUPAC Namebenzyl N-[[6-(2-ethoxy-3-pyridinyl)-3-[(2R)-4-[6-ethoxy-2-(trifluoromethyl)pyridine-3-carbonyl]-2-ethylpiperazin-1-yl]-2-pyridinyl]methyl]-N-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propyl]carbamate
SMILESCCOc1ccc(C(=O)N2CCN(c3ccc(-c4cccnc4OCC)nc3CN(CCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)C(=O)OCc3ccccc3)[C@H](CC)C2)c(C(F)(F)F)n1
InChIInChI=1S/C52H70F3N7O11/c1-7-39-35-60(48(63)41-18-21-45(70-8-2)59-46(41)52(53,54)55)25-26-62(39)44-20-19-42(40-17-13-22-56-47(40)71-9-3)58-43(44)36-61(50(65)72-37-38-15-11-10-12-16-38)24-14-27-66-29-31-68-33-34-69-32-30-67-28-23-57-49(64)73-51(4,5)6/h10-13,15-22,39H,7-9,14,23-37H2,1-6H3,(H,57,64)/t39-/m1/s1
InChIKeyIJCCBVGMECEZQA-LDLOPFEMSA-N
XLogP8.22
TPSA185.47 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds28
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001026.16
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze benzyl N-[[6-(2-ethoxy-3-pyridinyl)-3-[(2R)-4-[6-ethoxy-2-(trifluoromethyl)pyridine-3-carbonyl]-2-ethylpiperazin-1-yl]-2-pyridinyl]methyl]-N-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[[6-(2-ethoxy-3-pyridinyl)-3-[(2R)-4-[6-ethoxy-2-(trifluoromethyl)pyridine-3-carbonyl]-2-ethylpiperazin-1-yl]-2-pyridinyl]methyl]-N-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propyl]carbamate?
The IUPAC name of benzyl N-[[6-(2-ethoxy-3-pyridinyl)-3-[(2R)-4-[6-ethoxy-2-(trifluoromethyl)pyridine-3-carbonyl]-2-ethylpiperazin-1-yl]-2-pyridinyl]methyl]-N-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propyl]carbamate (CID 170538919) is benzyl N-[[6-(2-ethoxy-3-pyridinyl)-3-[(2R)-4-[6-ethoxy-2-(trifluoromethyl)pyridine-3-carbonyl]-2-ethylpiperazin-1-yl]-2-pyridinyl]methyl]-N-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propyl]carbamate.
What is the SMILES notation for benzyl N-[[6-(2-ethoxy-3-pyridinyl)-3-[(2R)-4-[6-ethoxy-2-(trifluoromethyl)pyridine-3-carbonyl]-2-ethylpiperazin-1-yl]-2-pyridinyl]methyl]-N-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propyl]carbamate?
The canonical SMILES for benzyl N-[[6-(2-ethoxy-3-pyridinyl)-3-[(2R)-4-[6-ethoxy-2-(trifluoromethyl)pyridine-3-carbonyl]-2-ethylpiperazin-1-yl]-2-pyridinyl]methyl]-N-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propyl]carbamate is CCOc1ccc(C(=O)N2CCN(c3ccc(-c4cccnc4OCC)nc3CN(CCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)C(=O)OCc3ccccc3)[C@H](CC)C2)c(C(F)(F)F)n1.
What is the InChIKey of benzyl N-[[6-(2-ethoxy-3-pyridinyl)-3-[(2R)-4-[6-ethoxy-2-(trifluoromethyl)pyridine-3-carbonyl]-2-ethylpiperazin-1-yl]-2-pyridinyl]methyl]-N-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propyl]carbamate?
The InChIKey is IJCCBVGMECEZQA-LDLOPFEMSA-N. The full InChI is InChI=1S/C52H70F3N7O11/c1-7-39-35-60(48(63)41-18-21-45(70-8-2)59-46(41)52(53,54)55)25-26-62(39)44-20-19-42(40-17-13-22-56-47(40)71-9-3)58-43(44)36-61(50(65)72-37-38-15-11-10-12-16-38)24-14-27-66-29-31-68-33-34-69-32-30-67-28-23-57-49(64)73-51(4,5)6/h10-13,15-22,39H,7-9,14,23-37H2,1-6H3,(H,57,64)/t39-/m1/s1.
What are the key properties of benzyl N-[[6-(2-ethoxy-3-pyridinyl)-3-[(2R)-4-[6-ethoxy-2-(trifluoromethyl)pyridine-3-carbonyl]-2-ethylpiperazin-1-yl]-2-pyridinyl]methyl]-N-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propyl]carbamate?
benzyl N-[[6-(2-ethoxy-3-pyridinyl)-3-[(2R)-4-[6-ethoxy-2-(trifluoromethyl)pyridine-3-carbonyl]-2-ethylpiperazin-1-yl]-2-pyridinyl]methyl]-N-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propyl]carbamate has a molecular weight of 1026.16 g/mol, XLogP of 8.22, 28 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[6-(2-ethoxy-3-pyridinyl)-3-[(2R)-4-[6-ethoxy-2-(trifluoromethyl)pyridine-3-carbonyl]-2-ethylpiperazin-1-yl]-2-pyridinyl]methyl]-N-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propyl]carbamate is sourced from PubChem (CID 170538919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).