methyl 3-[(2S,3S)-18-[3-[2-[2-[3-[[2-[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-13-ethyl-8-(1-hexoxyethyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate

C82H103N9O14 — CID 162664863

IUPACmethyl 3-[(2S,3S)-18-[3-[2-[2-[3-[[2-[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-13-ethyl-8-(1-hexoxyethyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate
SMILESCCCCCCOC(C)c1c(C)c2cc3nc(c(CC(=O)OC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)NCCCOCCOCCOCCCNC(=O)Cc1cccc(C#Cc2cccc(Nc4ncnc5cc(OCCOC)c(OCCOC)cc45)c2)c1)[C@@H](CCC(=O)OC)[C@@H]3C
InChIInChI=1S/C82H103N9O14/c1-12-14-15-16-33-103-56(7)77-54(5)67-47-66-53(4)62(27-28-75(93)98-10)79(90-66)64(46-76(94)99-11)80-78(55(6)68(91-80)48-70-61(13-2)52(3)65(88-70)49-71(77)89-67)82(95)84-30-20-32-101-37-39-102-38-36-100-31-19-29-83-74(92)44-59-23-17-21-57(42-59)25-26-58-22-18-24-60(43-58)87-81-63-45-72(104-40-34-96-8)73(105-41-35-97-9)50-69(63)85-51-86-81/h17-18,21-24,42-43,45,47-51,53,56,62,88-89H,12-16,19-20,27-41,44,46H2,1-11H3,(H,83,92)(H,84,95)(H,85,86,87)/b65-49-,66-47-,67-47-,68-48-,70-48-,71-49-,79-64-,80-64-/t53-,56?,62-/m0/s1
InChIKeyDGYOWFXUFPTXTF-GFTDKZHBSA-N
MW1438.77 g/mol
LogP13.08
Rot. Bonds40

About methyl 3-[(2S,3S)-18-[3-[2-[2-[3-[[2-[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-13-ethyl-8-(1-hexoxyethyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate

methyl 3-[(2S,3S)-18-[3-[2-[2-[3-[[2-[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-13-ethyl-8-(1-hexoxyethyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate (PubChem CID 162664863) has the molecular formula C82H103N9O14 and a molecular weight of 1438.77 g/mol. Its IUPAC name is methyl 3-[(2S,3S)-18-[3-[2-[2-[3-[[2-[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-13-ethyl-8-(1-hexoxyethyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2S,3S)-18-[3-[2-[2-[3-[[2-[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-13-ethyl-8-(1-hexoxyethyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate
PubChem CID162664863
Molecular FormulaC82H103N9O14
Molecular Weight1438.77 g/mol
Exact Mass1437.76
IUPAC Namemethyl 3-[(2S,3S)-18-[3-[2-[2-[3-[[2-[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-13-ethyl-8-(1-hexoxyethyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate
SMILESCCCCCCOC(C)c1c(C)c2cc3nc(c(CC(=O)OC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)NCCCOCCOCCOCCCNC(=O)Cc1cccc(C#Cc2cccc(Nc4ncnc5cc(OCCOC)c(OCCOC)cc45)c2)c1)[C@@H](CCC(=O)OC)[C@@H]3C
InChIInChI=1S/C82H103N9O14/c1-12-14-15-16-33-103-56(7)77-54(5)67-47-66-53(4)62(27-28-75(93)98-10)79(90-66)64(46-76(94)99-11)80-78(55(6)68(91-80)48-70-61(13-2)52(3)65(88-70)49-71(77)89-67)82(95)84-30-20-32-101-37-39-102-38-36-100-31-19-29-83-74(92)44-59-23-17-21-57(42-59)25-26-58-22-18-24-60(43-58)87-81-63-45-72(104-40-34-96-8)73(105-41-35-97-9)50-69(63)85-51-86-81/h17-18,21-24,42-43,45,47-51,53,56,62,88-89H,12-16,19-20,27-41,44,46H2,1-11H3,(H,83,92)(H,84,95)(H,85,86,87)/b65-49-,66-47-,67-47-,68-48-,70-48-,71-49-,79-64-,80-64-/t53-,56?,62-/m0/s1
InChIKeyDGYOWFXUFPTXTF-GFTDKZHBSA-N
XLogP13.08
TPSA279.81 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds40
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001438.77
LogP ≤ 513.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze methyl 3-[(2S,3S)-18-[3-[2-[2-[3-[[2-[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-13-ethyl-8-(1-hexoxyethyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2S,3S)-18-[3-[2-[2-[3-[[2-[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-13-ethyl-8-(1-hexoxyethyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate?
The IUPAC name of methyl 3-[(2S,3S)-18-[3-[2-[2-[3-[[2-[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-13-ethyl-8-(1-hexoxyethyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate (CID 162664863) is methyl 3-[(2S,3S)-18-[3-[2-[2-[3-[[2-[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-13-ethyl-8-(1-hexoxyethyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate.
What is the SMILES notation for methyl 3-[(2S,3S)-18-[3-[2-[2-[3-[[2-[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-13-ethyl-8-(1-hexoxyethyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate?
The canonical SMILES for methyl 3-[(2S,3S)-18-[3-[2-[2-[3-[[2-[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-13-ethyl-8-(1-hexoxyethyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate is CCCCCCOC(C)c1c(C)c2cc3nc(c(CC(=O)OC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)NCCCOCCOCCOCCCNC(=O)Cc1cccc(C#Cc2cccc(Nc4ncnc5cc(OCCOC)c(OCCOC)cc45)c2)c1)[C@@H](CCC(=O)OC)[C@@H]3C.
What is the InChIKey of methyl 3-[(2S,3S)-18-[3-[2-[2-[3-[[2-[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-13-ethyl-8-(1-hexoxyethyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate?
The InChIKey is DGYOWFXUFPTXTF-GFTDKZHBSA-N. The full InChI is InChI=1S/C82H103N9O14/c1-12-14-15-16-33-103-56(7)77-54(5)67-47-66-53(4)62(27-28-75(93)98-10)79(90-66)64(46-76(94)99-11)80-78(55(6)68(91-80)48-70-61(13-2)52(3)65(88-70)49-71(77)89-67)82(95)84-30-20-32-101-37-39-102-38-36-100-31-19-29-83-74(92)44-59-23-17-21-57(42-59)25-26-58-22-18-24-60(43-58)87-81-63-45-72(104-40-34-96-8)73(105-41-35-97-9)50-69(63)85-51-86-81/h17-18,21-24,42-43,45,47-51,53,56,62,88-89H,12-16,19-20,27-41,44,46H2,1-11H3,(H,83,92)(H,84,95)(H,85,86,87)/b65-49-,66-47-,67-47-,68-48-,70-48-,71-49-,79-64-,80-64-/t53-,56?,62-/m0/s1.
What are the key properties of methyl 3-[(2S,3S)-18-[3-[2-[2-[3-[[2-[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-13-ethyl-8-(1-hexoxyethyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate?
methyl 3-[(2S,3S)-18-[3-[2-[2-[3-[[2-[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-13-ethyl-8-(1-hexoxyethyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate has a molecular weight of 1438.77 g/mol, XLogP of 13.08, 40 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2S,3S)-18-[3-[2-[2-[3-[[2-[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-13-ethyl-8-(1-hexoxyethyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate is sourced from PubChem (CID 162664863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).