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

C71H82N8O10 — CID 162644553

IUPACmethyl 3-[(2S,3S)-18-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methylcarbamoyl]-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)NCc1cccc(C#Cc2cccc(Nc4ncnc5cc(OCCOC)c(OCCOC)cc45)c2)c1)[C@@H](CCC(=O)OC)[C@@H]3C
InChIInChI=1S/C71H82N8O10/c1-12-14-15-16-27-87-46(7)66-44(5)57-36-56-43(4)52(25-26-64(80)85-10)68(78-56)54(35-65(81)86-11)69-67(45(6)58(79-69)37-60-51(13-2)42(3)55(76-60)38-61(66)77-57)71(82)72-40-49-21-17-19-47(32-49)23-24-48-20-18-22-50(33-48)75-70-53-34-62(88-30-28-83-8)63(89-31-29-84-9)39-59(53)73-41-74-70/h17-22,32-34,36-39,41,43,46,52,76-77H,12-16,25-31,35,40H2,1-11H3,(H,72,82)(H,73,74,75)/b55-38-,56-36-,57-36-,58-37-,60-37-,61-38-,68-54-,69-54-/t43-,46?,52-/m0/s1
InChIKeyVBHOZZGPLZJBKG-LZLAWSHUSA-N
MW1207.48 g/mol
LogP13.09
Rot. Bonds26

About methyl 3-[(2S,3S)-18-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methylcarbamoyl]-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-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methylcarbamoyl]-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 162644553) has the molecular formula C71H82N8O10 and a molecular weight of 1207.48 g/mol. Its IUPAC name is methyl 3-[(2S,3S)-18-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methylcarbamoyl]-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-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methylcarbamoyl]-13-ethyl-8-(1-hexoxyethyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate
PubChem CID162644553
Molecular FormulaC71H82N8O10
Molecular Weight1207.48 g/mol
Exact Mass1206.62
IUPAC Namemethyl 3-[(2S,3S)-18-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methylcarbamoyl]-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)NCc1cccc(C#Cc2cccc(Nc4ncnc5cc(OCCOC)c(OCCOC)cc45)c2)c1)[C@@H](CCC(=O)OC)[C@@H]3C
InChIInChI=1S/C71H82N8O10/c1-12-14-15-16-27-87-46(7)66-44(5)57-36-56-43(4)52(25-26-64(80)85-10)68(78-56)54(35-65(81)86-11)69-67(45(6)58(79-69)37-60-51(13-2)42(3)55(76-60)38-61(66)77-57)71(82)72-40-49-21-17-19-47(32-49)23-24-48-20-18-22-50(33-48)75-70-53-34-62(88-30-28-83-8)63(89-31-29-84-9)39-59(53)73-41-74-70/h17-22,32-34,36-39,41,43,46,52,76-77H,12-16,25-31,35,40H2,1-11H3,(H,72,82)(H,73,74,75)/b55-38-,56-36-,57-36-,58-37-,60-37-,61-38-,68-54-,69-54-/t43-,46?,52-/m0/s1
InChIKeyVBHOZZGPLZJBKG-LZLAWSHUSA-N
XLogP13.09
TPSA223.02 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds26
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001207.48
LogP ≤ 513.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

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-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methylcarbamoyl]-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-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methylcarbamoyl]-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-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methylcarbamoyl]-13-ethyl-8-(1-hexoxyethyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate (CID 162644553) is methyl 3-[(2S,3S)-18-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methylcarbamoyl]-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-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methylcarbamoyl]-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-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methylcarbamoyl]-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)NCc1cccc(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-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methylcarbamoyl]-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 VBHOZZGPLZJBKG-LZLAWSHUSA-N. The full InChI is InChI=1S/C71H82N8O10/c1-12-14-15-16-27-87-46(7)66-44(5)57-36-56-43(4)52(25-26-64(80)85-10)68(78-56)54(35-65(81)86-11)69-67(45(6)58(79-69)37-60-51(13-2)42(3)55(76-60)38-61(66)77-57)71(82)72-40-49-21-17-19-47(32-49)23-24-48-20-18-22-50(33-48)75-70-53-34-62(88-30-28-83-8)63(89-31-29-84-9)39-59(53)73-41-74-70/h17-22,32-34,36-39,41,43,46,52,76-77H,12-16,25-31,35,40H2,1-11H3,(H,72,82)(H,73,74,75)/b55-38-,56-36-,57-36-,58-37-,60-37-,61-38-,68-54-,69-54-/t43-,46?,52-/m0/s1.
What are the key properties of methyl 3-[(2S,3S)-18-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methylcarbamoyl]-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-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methylcarbamoyl]-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 1207.48 g/mol, XLogP of 13.09, 26 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2S,3S)-18-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methylcarbamoyl]-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 162644553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).