methyl 3-[(2S,3S)-18-[2-[[2-[2-[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]propylamino]-2-oxoethoxy]acetyl]amino]ethylcarbamoyl]-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate

C82H99N11O16 — CID 162663598

About methyl 3-[(2S,3S)-18-[2-[[2-[2-[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]propylamino]-2-oxoethoxy]acetyl]amino]ethylcarbamoyl]-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-[2-[[2-[2-[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]propylamino]-2-oxoethoxy]acetyl]amino]ethylcarbamoyl]-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate (PubChem CID 162663598) has the molecular formula C82H99N11O16 and a molecular weight of 1494.75 g/mol. Its IUPAC name is methyl 3-[(2S,3S)-18-[2-[[2-[2-[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]propylamino]-2-oxoethoxy]acetyl]amino]ethylcarbamoyl]-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 Name: methyl 3-[(2S,3S)-18-[2-[[2-[2-[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]propylamino]-2-oxoethoxy]acetyl]amino]ethylcarbamoyl]-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate
• PubChem CID: 162663598
• Molecular Formula: C82H99N11O16
• Molecular Weight: 1494.75 g/mol
• Exact Mass: 1493.73
• IUPAC Name: methyl 3-[(2S,3S)-18-[2-[[2-[2-[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]propylamino]-2-oxoethoxy]acetyl]amino]ethylcarbamoyl]-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate
• SMILES: C=Cc1c(C)c2cc3nc(c(CC(=O)OC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)NCCNC(=O)COCC(=O)NCCCOCCOCCOCCCNC(=O)Cc1cccc(C#Cc2cccc(Nc4ncnc5cc(OCCOC)c(OCCOC)cc45)c2)c1)[C@@H](CCC(=O)OC)[C@@H]3C
• InChI: InChI=1S/C82H99N11O16/c1-11-59-51(3)64-44-66-53(5)61(23-24-76(97)102-9)79(92-66)63(43-77(98)103-10)80-78(54(6)67(93-80)46-70-60(12-2)52(4)65(91-70)45-69(59)90-64)82(99)86-28-27-85-75(96)49-107-48-74(95)84-26-16-30-105-34-36-106-35-33-104-29-15-25-83-73(94)41-57-19-13-17-55(39-57)21-22-56-18-14-20-58(40-56)89-81-62-42-71(108-37-31-100-7)72(109-38-32-101-8)47-68(62)87-50-88-81/h11,13-14,17-20,39-40,42,44-47,50,53,61,90-91H,1,12,15-16,23-38,41,43,48-49H2,2-10H3,(H,83,94)(H,84,95)(H,85,96)(H,86,99)(H,87,88,89)/b64-44-,65-45-,66-44-,67-46-,69-45-,70-46-,79-63-,80-63-/t53-,61-/m0/s1
• InChIKey: VZFGTYUNKCFBHJ-XXIQQRIQSA-N
• XLogP: 9.31
• TPSA: 338.01 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 41
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1494.75
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2S,3S)-18-[2-[[2-[2-[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]propylamino]-2-oxoethoxy]acetyl]amino]ethylcarbamoyl]-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-[2-[[2-[2-[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]propylamino]-2-oxoethoxy]acetyl]amino]ethylcarbamoyl]-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate (CID 162663598) is methyl 3-[(2S,3S)-18-[2-[[2-[2-[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]propylamino]-2-oxoethoxy]acetyl]amino]ethylcarbamoyl]-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-[2-[[2-[2-[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]propylamino]-2-oxoethoxy]acetyl]amino]ethylcarbamoyl]-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-[2-[[2-[2-[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]propylamino]-2-oxoethoxy]acetyl]amino]ethylcarbamoyl]-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)NCCNC(=O)COCC(=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-[2-[[2-[2-[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]propylamino]-2-oxoethoxy]acetyl]amino]ethylcarbamoyl]-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 VZFGTYUNKCFBHJ-XXIQQRIQSA-N. The full InChI is InChI=1S/C82H99N11O16/c1-11-59-51(3)64-44-66-53(5)61(23-24-76(97)102-9)79(92-66)63(43-77(98)103-10)80-78(54(6)67(93-80)46-70-60(12-2)52(4)65(91-70)45-69(59)90-64)82(99)86-28-27-85-75(96)49-107-48-74(95)84-26-16-30-105-34-36-106-35-33-104-29-15-25-83-73(94)41-57-19-13-17-55(39-57)21-22-56-18-14-20-58(40-56)89-81-62-42-71(108-37-31-100-7)72(109-38-32-101-8)47-68(62)87-50-88-81/h11,13-14,17-20,39-40,42,44-47,50,53,61,90-91H,1,12,15-16,23-38,41,43,48-49H2,2-10H3,(H,83,94)(H,84,95)(H,85,96)(H,86,99)(H,87,88,89)/b64-44-,65-45-,66-44-,67-46-,69-45-,70-46-,79-63-,80-63-/t53-,61-/m0/s1.

What are the key properties of methyl 3-[(2S,3S)-18-[2-[[2-[2-[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]propylamino]-2-oxoethoxy]acetyl]amino]ethylcarbamoyl]-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-[2-[[2-[2-[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]propylamino]-2-oxoethoxy]acetyl]amino]ethylcarbamoyl]-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 1494.75 g/mol, XLogP of 9.31, 41 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(2S,3S)-18-[2-[[2-[2-[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]propylamino]-2-oxoethoxy]acetyl]amino]ethylcarbamoyl]-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 162663598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).