methyl 2-[4-[2-[2-[[(5S)-4,7-bis[[6-[ethoxy(methyl)phosphoryl]-4-[2-[4-(2-methoxy-2-oxoethoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,4,7-triazonan-1-yl]methyl]-6-[ethoxy(methyl)phosphoryl]-4-pyridinyl]ethynyl]phenoxy]acetate

C75H92N7O17P3 — CID 118586488

IUPACmethyl 2-[4-[2-[2-[[(5S)-4,7-bis[[6-[ethoxy(methyl)phosphoryl]-4-[2-[4-(2-methoxy-2-oxoethoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,4,7-triazonan-1-yl]methyl]-6-[ethoxy(methyl)phosphoryl]-4-pyridinyl]ethynyl]phenoxy]acetate
SMILESCCOP(C)(=O)c1cc(C#Cc2ccc(OCC(=O)OC)cc2)cc(CN2CCN(Cc3cc(C#Cc4ccc(OCC(=O)OC)cc4)cc(P(C)(=O)OCC)n3)C[C@H](CCCCNC(=O)OC(C)(C)C)N(Cc3cc(C#Cc4ccc(OCC(=O)OC)cc4)cc(P(C)(=O)OCC)n3)CC2)n1
InChIInChI=1S/C75H92N7O17P3/c1-13-96-100(10,87)68-45-58(22-19-55-25-31-65(32-26-55)93-52-71(83)90-7)42-61(77-68)48-80-38-39-81(49-62-43-59(46-69(78-62)101(11,88)97-14-2)23-20-56-27-33-66(34-28-56)94-53-72(84)91-8)51-64(18-16-17-37-76-74(86)99-75(4,5)6)82(41-40-80)50-63-44-60(47-70(79-63)102(12,89)98-15-3)24-21-57-29-35-67(36-30-57)95-54-73(85)92-9/h25-36,42-47,64H,13-18,37-41,48-54H2,1-12H3,(H,76,86)/t64-,100?,101?,102?/m0/s1
InChIKeyIZUQZIYLGZNGHN-VCOIDELMSA-N
MW1456.51 g/mol
LogP9.32
Rot. Bonds29

About methyl 2-[4-[2-[2-[[(5S)-4,7-bis[[6-[ethoxy(methyl)phosphoryl]-4-[2-[4-(2-methoxy-2-oxoethoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,4,7-triazonan-1-yl]methyl]-6-[ethoxy(methyl)phosphoryl]-4-pyridinyl]ethynyl]phenoxy]acetate

methyl 2-[4-[2-[2-[[(5S)-4,7-bis[[6-[ethoxy(methyl)phosphoryl]-4-[2-[4-(2-methoxy-2-oxoethoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,4,7-triazonan-1-yl]methyl]-6-[ethoxy(methyl)phosphoryl]-4-pyridinyl]ethynyl]phenoxy]acetate (PubChem CID 118586488) has the molecular formula C75H92N7O17P3 and a molecular weight of 1456.51 g/mol. Its IUPAC name is methyl 2-[4-[2-[2-[[(5S)-4,7-bis[[6-[ethoxy(methyl)phosphoryl]-4-[2-[4-(2-methoxy-2-oxoethoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,4,7-triazonan-1-yl]methyl]-6-[ethoxy(methyl)phosphoryl]-4-pyridinyl]ethynyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-[2-[[(5S)-4,7-bis[[6-[ethoxy(methyl)phosphoryl]-4-[2-[4-(2-methoxy-2-oxoethoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,4,7-triazonan-1-yl]methyl]-6-[ethoxy(methyl)phosphoryl]-4-pyridinyl]ethynyl]phenoxy]acetate
PubChem CID118586488
Molecular FormulaC75H92N7O17P3
Molecular Weight1456.51 g/mol
Exact Mass1455.58
IUPAC Namemethyl 2-[4-[2-[2-[[(5S)-4,7-bis[[6-[ethoxy(methyl)phosphoryl]-4-[2-[4-(2-methoxy-2-oxoethoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,4,7-triazonan-1-yl]methyl]-6-[ethoxy(methyl)phosphoryl]-4-pyridinyl]ethynyl]phenoxy]acetate
SMILESCCOP(C)(=O)c1cc(C#Cc2ccc(OCC(=O)OC)cc2)cc(CN2CCN(Cc3cc(C#Cc4ccc(OCC(=O)OC)cc4)cc(P(C)(=O)OCC)n3)C[C@H](CCCCNC(=O)OC(C)(C)C)N(Cc3cc(C#Cc4ccc(OCC(=O)OC)cc4)cc(P(C)(=O)OCC)n3)CC2)n1
InChIInChI=1S/C75H92N7O17P3/c1-13-96-100(10,87)68-45-58(22-19-55-25-31-65(32-26-55)93-52-71(83)90-7)42-61(77-68)48-80-38-39-81(49-62-43-59(46-69(78-62)101(11,88)97-14-2)23-20-56-27-33-66(34-28-56)94-53-72(84)91-8)51-64(18-16-17-37-76-74(86)99-75(4,5)6)82(41-40-80)50-63-44-60(47-70(79-63)102(12,89)98-15-3)24-21-57-29-35-67(36-30-57)95-54-73(85)92-9/h25-36,42-47,64H,13-18,37-41,48-54H2,1-12H3,(H,76,86)/t64-,100?,101?,102?/m0/s1
InChIKeyIZUQZIYLGZNGHN-VCOIDELMSA-N
XLogP9.32
TPSA272.21 Ų
H-Bond Donors1
H-Bond Acceptors23
Rotatable Bonds29
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001456.51
LogP ≤ 59.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1023

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 methyl 2-[4-[2-[2-[[(5S)-4,7-bis[[6-[ethoxy(methyl)phosphoryl]-4-[2-[4-(2-methoxy-2-oxoethoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,4,7-triazonan-1-yl]methyl]-6-[ethoxy(methyl)phosphoryl]-4-pyridinyl]ethynyl]phenoxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-[2-[[(5S)-4,7-bis[[6-[ethoxy(methyl)phosphoryl]-4-[2-[4-(2-methoxy-2-oxoethoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,4,7-triazonan-1-yl]methyl]-6-[ethoxy(methyl)phosphoryl]-4-pyridinyl]ethynyl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[2-[2-[[(5S)-4,7-bis[[6-[ethoxy(methyl)phosphoryl]-4-[2-[4-(2-methoxy-2-oxoethoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,4,7-triazonan-1-yl]methyl]-6-[ethoxy(methyl)phosphoryl]-4-pyridinyl]ethynyl]phenoxy]acetate (CID 118586488) is methyl 2-[4-[2-[2-[[(5S)-4,7-bis[[6-[ethoxy(methyl)phosphoryl]-4-[2-[4-(2-methoxy-2-oxoethoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,4,7-triazonan-1-yl]methyl]-6-[ethoxy(methyl)phosphoryl]-4-pyridinyl]ethynyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[2-[2-[[(5S)-4,7-bis[[6-[ethoxy(methyl)phosphoryl]-4-[2-[4-(2-methoxy-2-oxoethoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,4,7-triazonan-1-yl]methyl]-6-[ethoxy(methyl)phosphoryl]-4-pyridinyl]ethynyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[2-[2-[[(5S)-4,7-bis[[6-[ethoxy(methyl)phosphoryl]-4-[2-[4-(2-methoxy-2-oxoethoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,4,7-triazonan-1-yl]methyl]-6-[ethoxy(methyl)phosphoryl]-4-pyridinyl]ethynyl]phenoxy]acetate is CCOP(C)(=O)c1cc(C#Cc2ccc(OCC(=O)OC)cc2)cc(CN2CCN(Cc3cc(C#Cc4ccc(OCC(=O)OC)cc4)cc(P(C)(=O)OCC)n3)C[C@H](CCCCNC(=O)OC(C)(C)C)N(Cc3cc(C#Cc4ccc(OCC(=O)OC)cc4)cc(P(C)(=O)OCC)n3)CC2)n1.
What is the InChIKey of methyl 2-[4-[2-[2-[[(5S)-4,7-bis[[6-[ethoxy(methyl)phosphoryl]-4-[2-[4-(2-methoxy-2-oxoethoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,4,7-triazonan-1-yl]methyl]-6-[ethoxy(methyl)phosphoryl]-4-pyridinyl]ethynyl]phenoxy]acetate?
The InChIKey is IZUQZIYLGZNGHN-VCOIDELMSA-N. The full InChI is InChI=1S/C75H92N7O17P3/c1-13-96-100(10,87)68-45-58(22-19-55-25-31-65(32-26-55)93-52-71(83)90-7)42-61(77-68)48-80-38-39-81(49-62-43-59(46-69(78-62)101(11,88)97-14-2)23-20-56-27-33-66(34-28-56)94-53-72(84)91-8)51-64(18-16-17-37-76-74(86)99-75(4,5)6)82(41-40-80)50-63-44-60(47-70(79-63)102(12,89)98-15-3)24-21-57-29-35-67(36-30-57)95-54-73(85)92-9/h25-36,42-47,64H,13-18,37-41,48-54H2,1-12H3,(H,76,86)/t64-,100?,101?,102?/m0/s1.
What are the key properties of methyl 2-[4-[2-[2-[[(5S)-4,7-bis[[6-[ethoxy(methyl)phosphoryl]-4-[2-[4-(2-methoxy-2-oxoethoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,4,7-triazonan-1-yl]methyl]-6-[ethoxy(methyl)phosphoryl]-4-pyridinyl]ethynyl]phenoxy]acetate?
methyl 2-[4-[2-[2-[[(5S)-4,7-bis[[6-[ethoxy(methyl)phosphoryl]-4-[2-[4-(2-methoxy-2-oxoethoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,4,7-triazonan-1-yl]methyl]-6-[ethoxy(methyl)phosphoryl]-4-pyridinyl]ethynyl]phenoxy]acetate has a molecular weight of 1456.51 g/mol, XLogP of 9.32, 29 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-[2-[[(5S)-4,7-bis[[6-[ethoxy(methyl)phosphoryl]-4-[2-[4-(2-methoxy-2-oxoethoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,4,7-triazonan-1-yl]methyl]-6-[ethoxy(methyl)phosphoryl]-4-pyridinyl]ethynyl]phenoxy]acetate is sourced from PubChem (CID 118586488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).