ethyl 4-[2-(diethylamino)-4-[2-[2-[[2-[2-[[4-[2-[3-(diethylamino)-4-(4-ethoxy-4-oxobutoxy)phenyl]ethynyl]-6-[ethoxy(methyl)phosphoryl]-2-pyridinyl]methylamino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]methyl]-6-[ethoxy(methyl)phosphoryl]-4-pyridinyl]ethynyl]phenoxy]butanoate

C63H91N7O12P2 — CID 163273133

IUPACethyl 4-[2-(diethylamino)-4-[2-[2-[[2-[2-[[4-[2-[3-(diethylamino)-4-(4-ethoxy-4-oxobutoxy)phenyl]ethynyl]-6-[ethoxy(methyl)phosphoryl]-2-pyridinyl]methylamino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]methyl]-6-[ethoxy(methyl)phosphoryl]-4-pyridinyl]ethynyl]phenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccc(C#Cc2cc(CNCCN(CCNCc3cc(C#Cc4ccc(OCCCC(=O)OCC)c(N(CC)CC)c4)cc(P(C)(=O)OCC)n3)C(=O)OC(C)(C)C)nc(P(C)(=O)OCC)c2)cc1N(CC)CC
InChIInChI=1S/C63H91N7O12P2/c1-14-68(15-2)54-42-48(30-32-56(54)78-38-22-24-60(71)76-18-5)26-28-50-40-52(66-58(44-50)83(12,74)80-20-7)46-64-34-36-70(62(73)82-63(9,10)11)37-35-65-47-53-41-51(45-59(67-53)84(13,75)81-21-8)29-27-49-31-33-57(55(43-49)69(16-3)17-4)79-39-23-25-61(72)77-19-6/h30-33,40-45,64-65H,14-25,34-39,46-47H2,1-13H3
InChIKeyHSJCQLCILMPDNG-UHFFFAOYSA-N
MW1200.41 g/mol
LogP9.67
Rot. Bonds34

About ethyl 4-[2-(diethylamino)-4-[2-[2-[[2-[2-[[4-[2-[3-(diethylamino)-4-(4-ethoxy-4-oxobutoxy)phenyl]ethynyl]-6-[ethoxy(methyl)phosphoryl]-2-pyridinyl]methylamino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]methyl]-6-[ethoxy(methyl)phosphoryl]-4-pyridinyl]ethynyl]phenoxy]butanoate

ethyl 4-[2-(diethylamino)-4-[2-[2-[[2-[2-[[4-[2-[3-(diethylamino)-4-(4-ethoxy-4-oxobutoxy)phenyl]ethynyl]-6-[ethoxy(methyl)phosphoryl]-2-pyridinyl]methylamino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]methyl]-6-[ethoxy(methyl)phosphoryl]-4-pyridinyl]ethynyl]phenoxy]butanoate (PubChem CID 163273133) has the molecular formula C63H91N7O12P2 and a molecular weight of 1200.41 g/mol. Its IUPAC name is ethyl 4-[2-(diethylamino)-4-[2-[2-[[2-[2-[[4-[2-[3-(diethylamino)-4-(4-ethoxy-4-oxobutoxy)phenyl]ethynyl]-6-[ethoxy(methyl)phosphoryl]-2-pyridinyl]methylamino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]methyl]-6-[ethoxy(methyl)phosphoryl]-4-pyridinyl]ethynyl]phenoxy]butanoate.

Molecular Properties

Compound Nameethyl 4-[2-(diethylamino)-4-[2-[2-[[2-[2-[[4-[2-[3-(diethylamino)-4-(4-ethoxy-4-oxobutoxy)phenyl]ethynyl]-6-[ethoxy(methyl)phosphoryl]-2-pyridinyl]methylamino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]methyl]-6-[ethoxy(methyl)phosphoryl]-4-pyridinyl]ethynyl]phenoxy]butanoate
PubChem CID163273133
Molecular FormulaC63H91N7O12P2
Molecular Weight1200.41 g/mol
Exact Mass1199.62
IUPAC Nameethyl 4-[2-(diethylamino)-4-[2-[2-[[2-[2-[[4-[2-[3-(diethylamino)-4-(4-ethoxy-4-oxobutoxy)phenyl]ethynyl]-6-[ethoxy(methyl)phosphoryl]-2-pyridinyl]methylamino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]methyl]-6-[ethoxy(methyl)phosphoryl]-4-pyridinyl]ethynyl]phenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccc(C#Cc2cc(CNCCN(CCNCc3cc(C#Cc4ccc(OCCCC(=O)OCC)c(N(CC)CC)c4)cc(P(C)(=O)OCC)n3)C(=O)OC(C)(C)C)nc(P(C)(=O)OCC)c2)cc1N(CC)CC
InChIInChI=1S/C63H91N7O12P2/c1-14-68(15-2)54-42-48(30-32-56(54)78-38-22-24-60(71)76-18-5)26-28-50-40-52(66-58(44-50)83(12,74)80-20-7)46-64-34-36-70(62(73)82-63(9,10)11)37-35-65-47-53-41-51(45-59(67-53)84(13,75)81-21-8)29-27-49-31-33-57(55(43-49)69(16-3)17-4)79-39-23-25-61(72)77-19-6/h30-33,40-45,64-65H,14-25,34-39,46-47H2,1-13H3
InChIKeyHSJCQLCILMPDNG-UHFFFAOYSA-N
XLogP9.67
TPSA209.52 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds34
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001200.41
LogP ≤ 59.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl 4-[2-(diethylamino)-4-[2-[2-[[2-[2-[[4-[2-[3-(diethylamino)-4-(4-ethoxy-4-oxobutoxy)phenyl]ethynyl]-6-[ethoxy(methyl)phosphoryl]-2-pyridinyl]methylamino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]methyl]-6-[ethoxy(methyl)phosphoryl]-4-pyridinyl]ethynyl]phenoxy]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(diethylamino)-4-[2-[2-[[2-[2-[[4-[2-[3-(diethylamino)-4-(4-ethoxy-4-oxobutoxy)phenyl]ethynyl]-6-[ethoxy(methyl)phosphoryl]-2-pyridinyl]methylamino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]methyl]-6-[ethoxy(methyl)phosphoryl]-4-pyridinyl]ethynyl]phenoxy]butanoate?
The IUPAC name of ethyl 4-[2-(diethylamino)-4-[2-[2-[[2-[2-[[4-[2-[3-(diethylamino)-4-(4-ethoxy-4-oxobutoxy)phenyl]ethynyl]-6-[ethoxy(methyl)phosphoryl]-2-pyridinyl]methylamino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]methyl]-6-[ethoxy(methyl)phosphoryl]-4-pyridinyl]ethynyl]phenoxy]butanoate (CID 163273133) is ethyl 4-[2-(diethylamino)-4-[2-[2-[[2-[2-[[4-[2-[3-(diethylamino)-4-(4-ethoxy-4-oxobutoxy)phenyl]ethynyl]-6-[ethoxy(methyl)phosphoryl]-2-pyridinyl]methylamino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]methyl]-6-[ethoxy(methyl)phosphoryl]-4-pyridinyl]ethynyl]phenoxy]butanoate.
What is the SMILES notation for ethyl 4-[2-(diethylamino)-4-[2-[2-[[2-[2-[[4-[2-[3-(diethylamino)-4-(4-ethoxy-4-oxobutoxy)phenyl]ethynyl]-6-[ethoxy(methyl)phosphoryl]-2-pyridinyl]methylamino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]methyl]-6-[ethoxy(methyl)phosphoryl]-4-pyridinyl]ethynyl]phenoxy]butanoate?
The canonical SMILES for ethyl 4-[2-(diethylamino)-4-[2-[2-[[2-[2-[[4-[2-[3-(diethylamino)-4-(4-ethoxy-4-oxobutoxy)phenyl]ethynyl]-6-[ethoxy(methyl)phosphoryl]-2-pyridinyl]methylamino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]methyl]-6-[ethoxy(methyl)phosphoryl]-4-pyridinyl]ethynyl]phenoxy]butanoate is CCOC(=O)CCCOc1ccc(C#Cc2cc(CNCCN(CCNCc3cc(C#Cc4ccc(OCCCC(=O)OCC)c(N(CC)CC)c4)cc(P(C)(=O)OCC)n3)C(=O)OC(C)(C)C)nc(P(C)(=O)OCC)c2)cc1N(CC)CC.
What is the InChIKey of ethyl 4-[2-(diethylamino)-4-[2-[2-[[2-[2-[[4-[2-[3-(diethylamino)-4-(4-ethoxy-4-oxobutoxy)phenyl]ethynyl]-6-[ethoxy(methyl)phosphoryl]-2-pyridinyl]methylamino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]methyl]-6-[ethoxy(methyl)phosphoryl]-4-pyridinyl]ethynyl]phenoxy]butanoate?
The InChIKey is HSJCQLCILMPDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H91N7O12P2/c1-14-68(15-2)54-42-48(30-32-56(54)78-38-22-24-60(71)76-18-5)26-28-50-40-52(66-58(44-50)83(12,74)80-20-7)46-64-34-36-70(62(73)82-63(9,10)11)37-35-65-47-53-41-51(45-59(67-53)84(13,75)81-21-8)29-27-49-31-33-57(55(43-49)69(16-3)17-4)79-39-23-25-61(72)77-19-6/h30-33,40-45,64-65H,14-25,34-39,46-47H2,1-13H3.
What are the key properties of ethyl 4-[2-(diethylamino)-4-[2-[2-[[2-[2-[[4-[2-[3-(diethylamino)-4-(4-ethoxy-4-oxobutoxy)phenyl]ethynyl]-6-[ethoxy(methyl)phosphoryl]-2-pyridinyl]methylamino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]methyl]-6-[ethoxy(methyl)phosphoryl]-4-pyridinyl]ethynyl]phenoxy]butanoate?
ethyl 4-[2-(diethylamino)-4-[2-[2-[[2-[2-[[4-[2-[3-(diethylamino)-4-(4-ethoxy-4-oxobutoxy)phenyl]ethynyl]-6-[ethoxy(methyl)phosphoryl]-2-pyridinyl]methylamino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]methyl]-6-[ethoxy(methyl)phosphoryl]-4-pyridinyl]ethynyl]phenoxy]butanoate has a molecular weight of 1200.41 g/mol, XLogP of 9.67, 34 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(diethylamino)-4-[2-[2-[[2-[2-[[4-[2-[3-(diethylamino)-4-(4-ethoxy-4-oxobutoxy)phenyl]ethynyl]-6-[ethoxy(methyl)phosphoryl]-2-pyridinyl]methylamino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]methyl]-6-[ethoxy(methyl)phosphoryl]-4-pyridinyl]ethynyl]phenoxy]butanoate is sourced from PubChem (CID 163273133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).