dimethyl (17S,18S)-18-[3-[[6-(2-aminoanilino)-6-oxohexyl]amino]-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate

C47H55N7O6 — CID 164610319

IUPACdimethyl (17S,18S)-18-[3-[[6-(2-aminoanilino)-6-oxohexyl]amino]-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate
SMILESC=Cc1c(C)c2cc3nc(c(C(=O)OC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)OC)[C@@H](CCC(=O)NCCCCCC(=O)Nc1ccccc1N)[C@@H]3C
InChIInChI=1S/C47H55N7O6/c1-9-29-25(3)34-22-36-27(5)31(19-20-40(55)49-21-15-11-12-18-41(56)52-33-17-14-13-16-32(33)48)44(53-36)43(47(58)60-8)45-42(46(57)59-7)28(6)37(54-45)24-39-30(10-2)26(4)35(51-39)23-38(29)50-34/h9,13-14,16-17,22-24,27,31,50-51H,1,10-12,15,18-21,48H2,2-8H3,(H,49,55)(H,52,56)/b34-22-,35-23-,36-22-,37-24-,38-23-,39-24-,44-43+,45-43+/t27-,31-/m0/s1
InChIKeyBXNCIHBYTXHZFZ-OSIDZPPVSA-N
MW814.00 g/mol
LogP8.59
Rot. Bonds14

About dimethyl (17S,18S)-18-[3-[[6-(2-aminoanilino)-6-oxohexyl]amino]-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate

dimethyl (17S,18S)-18-[3-[[6-(2-aminoanilino)-6-oxohexyl]amino]-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate (PubChem CID 164610319) has the molecular formula C47H55N7O6 and a molecular weight of 814.00 g/mol. Its IUPAC name is dimethyl (17S,18S)-18-[3-[[6-(2-aminoanilino)-6-oxohexyl]amino]-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate.

Molecular Properties

Compound Namedimethyl (17S,18S)-18-[3-[[6-(2-aminoanilino)-6-oxohexyl]amino]-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate
PubChem CID164610319
Molecular FormulaC47H55N7O6
Molecular Weight814.00 g/mol
Exact Mass813.42
IUPAC Namedimethyl (17S,18S)-18-[3-[[6-(2-aminoanilino)-6-oxohexyl]amino]-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate
SMILESC=Cc1c(C)c2cc3nc(c(C(=O)OC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)OC)[C@@H](CCC(=O)NCCCCCC(=O)Nc1ccccc1N)[C@@H]3C
InChIInChI=1S/C47H55N7O6/c1-9-29-25(3)34-22-36-27(5)31(19-20-40(55)49-21-15-11-12-18-41(56)52-33-17-14-13-16-32(33)48)44(53-36)43(47(58)60-8)45-42(46(57)59-7)28(6)37(54-45)24-39-30(10-2)26(4)35(51-39)23-38(29)50-34/h9,13-14,16-17,22-24,27,31,50-51H,1,10-12,15,18-21,48H2,2-8H3,(H,49,55)(H,52,56)/b34-22-,35-23-,36-22-,37-24-,38-23-,39-24-,44-43+,45-43+/t27-,31-/m0/s1
InChIKeyBXNCIHBYTXHZFZ-OSIDZPPVSA-N
XLogP8.59
TPSA194.18 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.00
LogP ≤ 58.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze dimethyl (17S,18S)-18-[3-[[6-(2-aminoanilino)-6-oxohexyl]amino]-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (17S,18S)-18-[3-[[6-(2-aminoanilino)-6-oxohexyl]amino]-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate?
The IUPAC name of dimethyl (17S,18S)-18-[3-[[6-(2-aminoanilino)-6-oxohexyl]amino]-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate (CID 164610319) is dimethyl (17S,18S)-18-[3-[[6-(2-aminoanilino)-6-oxohexyl]amino]-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate.
What is the SMILES notation for dimethyl (17S,18S)-18-[3-[[6-(2-aminoanilino)-6-oxohexyl]amino]-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate?
The canonical SMILES for dimethyl (17S,18S)-18-[3-[[6-(2-aminoanilino)-6-oxohexyl]amino]-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate is C=Cc1c(C)c2cc3nc(c(C(=O)OC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)OC)[C@@H](CCC(=O)NCCCCCC(=O)Nc1ccccc1N)[C@@H]3C.
What is the InChIKey of dimethyl (17S,18S)-18-[3-[[6-(2-aminoanilino)-6-oxohexyl]amino]-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate?
The InChIKey is BXNCIHBYTXHZFZ-OSIDZPPVSA-N. The full InChI is InChI=1S/C47H55N7O6/c1-9-29-25(3)34-22-36-27(5)31(19-20-40(55)49-21-15-11-12-18-41(56)52-33-17-14-13-16-32(33)48)44(53-36)43(47(58)60-8)45-42(46(57)59-7)28(6)37(54-45)24-39-30(10-2)26(4)35(51-39)23-38(29)50-34/h9,13-14,16-17,22-24,27,31,50-51H,1,10-12,15,18-21,48H2,2-8H3,(H,49,55)(H,52,56)/b34-22-,35-23-,36-22-,37-24-,38-23-,39-24-,44-43+,45-43+/t27-,31-/m0/s1.
What are the key properties of dimethyl (17S,18S)-18-[3-[[6-(2-aminoanilino)-6-oxohexyl]amino]-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate?
dimethyl (17S,18S)-18-[3-[[6-(2-aminoanilino)-6-oxohexyl]amino]-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate has a molecular weight of 814.00 g/mol, XLogP of 8.59, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (17S,18S)-18-[3-[[6-(2-aminoanilino)-6-oxohexyl]amino]-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate is sourced from PubChem (CID 164610319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).