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

C65H68N8O9 — CID 162651052

IUPACmethyl 3-[(2S,3S)-18-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methylcarbamoyl]-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate
SMILESC=Cc1c(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/C65H68N8O9/c1-11-45-37(3)50-31-52-39(5)47(21-22-59(74)79-9)62(72-52)49(30-60(75)80-10)63-61(40(6)53(73-63)33-56-46(12-2)38(4)51(71-56)32-55(45)70-50)65(76)66-35-43-17-13-15-41(27-43)19-20-42-16-14-18-44(28-42)69-64-48-29-57(81-25-23-77-7)58(82-26-24-78-8)34-54(48)67-36-68-64/h11,13-18,27-29,31-34,36,39,47,70-71H,1,12,21-26,30,35H2,2-10H3,(H,66,76)(H,67,68,69)/b50-31-,51-32-,52-31-,53-33-,55-32-,56-33-,62-49-,63-49-/t39-,47-/m0/s1
InChIKeyDJCMTBPMQNUCKN-JMFDKGJISA-N
MW1105.31 g/mol
LogP11.08
Rot. Bonds20

About methyl 3-[(2S,3S)-18-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methylcarbamoyl]-8-ethenyl-13-ethyl-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]-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate (PubChem CID 162651052) has the molecular formula C65H68N8O9 and a molecular weight of 1105.31 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]-8-ethenyl-13-ethyl-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]-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate
PubChem CID162651052
Molecular FormulaC65H68N8O9
Molecular Weight1105.31 g/mol
Exact Mass1104.51
IUPAC Namemethyl 3-[(2S,3S)-18-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methylcarbamoyl]-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate
SMILESC=Cc1c(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/C65H68N8O9/c1-11-45-37(3)50-31-52-39(5)47(21-22-59(74)79-9)62(72-52)49(30-60(75)80-10)63-61(40(6)53(73-63)33-56-46(12-2)38(4)51(71-56)32-55(45)70-50)65(76)66-35-43-17-13-15-41(27-43)19-20-42-16-14-18-44(28-42)69-64-48-29-57(81-25-23-77-7)58(82-26-24-78-8)34-54(48)67-36-68-64/h11,13-18,27-29,31-34,36,39,47,70-71H,1,12,21-26,30,35H2,2-10H3,(H,66,76)(H,67,68,69)/b50-31-,51-32-,52-31-,53-33-,55-32-,56-33-,62-49-,63-49-/t39-,47-/m0/s1
InChIKeyDJCMTBPMQNUCKN-JMFDKGJISA-N
XLogP11.08
TPSA213.79 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001105.31
LogP ≤ 511.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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]-8-ethenyl-13-ethyl-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]-8-ethenyl-13-ethyl-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]-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate (CID 162651052) is methyl 3-[(2S,3S)-18-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methylcarbamoyl]-8-ethenyl-13-ethyl-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]-8-ethenyl-13-ethyl-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]-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate is C=Cc1c(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]-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate?
The InChIKey is DJCMTBPMQNUCKN-JMFDKGJISA-N. The full InChI is InChI=1S/C65H68N8O9/c1-11-45-37(3)50-31-52-39(5)47(21-22-59(74)79-9)62(72-52)49(30-60(75)80-10)63-61(40(6)53(73-63)33-56-46(12-2)38(4)51(71-56)32-55(45)70-50)65(76)66-35-43-17-13-15-41(27-43)19-20-42-16-14-18-44(28-42)69-64-48-29-57(81-25-23-77-7)58(82-26-24-78-8)34-54(48)67-36-68-64/h11,13-18,27-29,31-34,36,39,47,70-71H,1,12,21-26,30,35H2,2-10H3,(H,66,76)(H,67,68,69)/b50-31-,51-32-,52-31-,53-33-,55-32-,56-33-,62-49-,63-49-/t39-,47-/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]-8-ethenyl-13-ethyl-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]-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate has a molecular weight of 1105.31 g/mol, XLogP of 11.08, 20 rotatable bonds, 4 hydrogen bond donors, and 14 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]-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate is sourced from PubChem (CID 162651052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).