ditert-butyl 4-[[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]carbamoyl]-5-[10,20-diethyl-15-(1-methylimidazol-2-yl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate

C80H108N8O14 — CID 177495408

IUPACditert-butyl 4-[[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]carbamoyl]-5-[10,20-diethyl-15-(1-methylimidazol-2-yl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate
SMILESCCc1c2nc(c(-c3nccn3C)c3ccc([nH]3)c(CC)c3nc(c(-c4cc(C(=O)NC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C)cc(C(=O)NC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C)c4)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C80H108N8O14/c1-22-52-54-24-28-58(82-54)68(59-29-25-55(83-59)53(23-2)57-27-31-61(85-57)69(60-30-26-56(52)84-60)70-81-44-45-88(70)21)49-46-50(71(95)86-79(38-32-62(89)97-73(3,4)5,39-33-63(90)98-74(6,7)8)40-34-64(91)99-75(9,10)11)48-51(47-49)72(96)87-80(41-35-65(92)100-76(12,13)14,42-36-66(93)101-77(15,16)17)43-37-67(94)102-78(18,19)20/h24-31,44-48,82,85H,22-23,32-43H2,1-21H3,(H,86,95)(H,87,96)/b54-52-,55-53-,56-52-,57-53-,68-58-,68-59-,69-60+,69-61+
InChIKeyGMMLGYJCUFAUFG-QRYIOQASSA-N
MW1405.79 g/mol
LogP15.52
Rot. Bonds26

About ditert-butyl 4-[[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]carbamoyl]-5-[10,20-diethyl-15-(1-methylimidazol-2-yl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate

ditert-butyl 4-[[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]carbamoyl]-5-[10,20-diethyl-15-(1-methylimidazol-2-yl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate (PubChem CID 177495408) has the molecular formula C80H108N8O14 and a molecular weight of 1405.79 g/mol. Its IUPAC name is ditert-butyl 4-[[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]carbamoyl]-5-[10,20-diethyl-15-(1-methylimidazol-2-yl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate.

Molecular Properties

Compound Nameditert-butyl 4-[[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]carbamoyl]-5-[10,20-diethyl-15-(1-methylimidazol-2-yl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate
PubChem CID177495408
Molecular FormulaC80H108N8O14
Molecular Weight1405.79 g/mol
Exact Mass1404.80
IUPAC Nameditert-butyl 4-[[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]carbamoyl]-5-[10,20-diethyl-15-(1-methylimidazol-2-yl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate
SMILESCCc1c2nc(c(-c3nccn3C)c3ccc([nH]3)c(CC)c3nc(c(-c4cc(C(=O)NC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C)cc(C(=O)NC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C)c4)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C80H108N8O14/c1-22-52-54-24-28-58(82-54)68(59-29-25-55(83-59)53(23-2)57-27-31-61(85-57)69(60-30-26-56(52)84-60)70-81-44-45-88(70)21)49-46-50(71(95)86-79(38-32-62(89)97-73(3,4)5,39-33-63(90)98-74(6,7)8)40-34-64(91)99-75(9,10)11)48-51(47-49)72(96)87-80(41-35-65(92)100-76(12,13)14,42-36-66(93)101-77(15,16)17)43-37-67(94)102-78(18,19)20/h24-31,44-48,82,85H,22-23,32-43H2,1-21H3,(H,86,95)(H,87,96)/b54-52-,55-53-,56-52-,57-53-,68-58-,68-59-,69-60+,69-61+
InChIKeyGMMLGYJCUFAUFG-QRYIOQASSA-N
XLogP15.52
TPSA291.18 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds26
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001405.79
LogP ≤ 515.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ditert-butyl 4-[[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]carbamoyl]-5-[10,20-diethyl-15-(1-methylimidazol-2-yl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate with MolForge

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Launch Full Analysis

Related Compounds

methyl 6-[2-[3-[[4-[10-heptyl-15,20-bis(1-methylimidazol-2-yl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]propyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]hexanoate
CID 136707580
CID 132917217
CID 132917217
ditert-butyl 4-[[1-[8-[3,5-bis[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]carbamoyl]pyridin-1-ium-1-yl]octyl]-5-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]carbamoyl]pyridin-1-ium-3-carbonyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate
CID 57342257
4-[15-(1-methylimidazol-2-yl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde
CID 136805827
5-[10,15,20-tris(3,5-dicarboxyphenyl)-21,24-dihydroporphyrin-5-yl]benzene-1,3-dicarboxylic acid
CID 170920505
ditert-butyl 4-[[1-[[4-[[3,5-bis[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]carbamoyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]-5-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]carbamoyl]pyridin-1-ium-3-carbonyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate
CID 57342420
ethyl 4-[15-(4-ethoxycarbonylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 136859874
ethyl 4-[15-(4-ethoxycarbonylphenyl)-10,20-bis(1H-indol-6-yl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 154583991
ethyl 3-[15-(3-ethoxy-3-oxopropyl)-10,20-diphenyl-21,22-dihydroporphyrin-5-yl]propanoate
CID 102393326
tert-butyl 2-[4-[2-[[4-[10,20-bis(2,4,6-trimethylphenyl)-15-[4-[[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methylamino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 72713369
5-(1-methylimidazol-2-yl)-15-[5-[15-(1-methylimidazol-2-yl)-10,20-bis(3-prop-2-enoxypropyl)-21,23-dihydroporphyrin-5-yl]-3,4-dioctylthiophen-2-yl]-10,20-bis(3-prop-2-enoxypropyl)-21,23-dihydroporphyrin
CID 136744063
ethyl 4-[10,15,20-tris(4-aminophenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 136801785

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 4-[[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]carbamoyl]-5-[10,20-diethyl-15-(1-methylimidazol-2-yl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate?
The IUPAC name of ditert-butyl 4-[[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]carbamoyl]-5-[10,20-diethyl-15-(1-methylimidazol-2-yl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate (CID 177495408) is ditert-butyl 4-[[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]carbamoyl]-5-[10,20-diethyl-15-(1-methylimidazol-2-yl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate.
What is the SMILES notation for ditert-butyl 4-[[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]carbamoyl]-5-[10,20-diethyl-15-(1-methylimidazol-2-yl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate?
The canonical SMILES for ditert-butyl 4-[[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]carbamoyl]-5-[10,20-diethyl-15-(1-methylimidazol-2-yl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate is CCc1c2nc(c(-c3nccn3C)c3ccc([nH]3)c(CC)c3nc(c(-c4cc(C(=O)NC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C)cc(C(=O)NC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C)c4)c4ccc1[nH]4)C=C3)C=C2.
What is the InChIKey of ditert-butyl 4-[[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]carbamoyl]-5-[10,20-diethyl-15-(1-methylimidazol-2-yl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate?
The InChIKey is GMMLGYJCUFAUFG-QRYIOQASSA-N. The full InChI is InChI=1S/C80H108N8O14/c1-22-52-54-24-28-58(82-54)68(59-29-25-55(83-59)53(23-2)57-27-31-61(85-57)69(60-30-26-56(52)84-60)70-81-44-45-88(70)21)49-46-50(71(95)86-79(38-32-62(89)97-73(3,4)5,39-33-63(90)98-74(6,7)8)40-34-64(91)99-75(9,10)11)48-51(47-49)72(96)87-80(41-35-65(92)100-76(12,13)14,42-36-66(93)101-77(15,16)17)43-37-67(94)102-78(18,19)20/h24-31,44-48,82,85H,22-23,32-43H2,1-21H3,(H,86,95)(H,87,96)/b54-52-,55-53-,56-52-,57-53-,68-58-,68-59-,69-60+,69-61+.
What are the key properties of ditert-butyl 4-[[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]carbamoyl]-5-[10,20-diethyl-15-(1-methylimidazol-2-yl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate?
ditert-butyl 4-[[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]carbamoyl]-5-[10,20-diethyl-15-(1-methylimidazol-2-yl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate has a molecular weight of 1405.79 g/mol, XLogP of 15.52, 26 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 4-[[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]carbamoyl]-5-[10,20-diethyl-15-(1-methylimidazol-2-yl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate is sourced from PubChem (CID 177495408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).