dimethyl (17S,18S)-18-[3-[[4-(3-aminoanilino)-4-oxobutyl]amino]-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,23-tetrahydroporphyrin-2,20-dicarboxylate

C45H51N7O6 — CID 164613851

IUPACdimethyl (17S,18S)-18-[3-[[4-(3-aminoanilino)-4-oxobutyl]amino]-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,23-tetrahydroporphyrin-2,20-dicarboxylate
SMILESC=Cc1c(C)c2cc3nc(c(C(=O)OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)OC)[C@@H](CCC(=O)NCCCC(=O)Nc1cccc(N)c1)[C@@H]3C
InChIInChI=1S/C45H51N7O6/c1-9-29-23(3)32-20-34-25(5)31(16-17-38(53)47-18-12-15-39(54)48-28-14-11-13-27(46)19-28)42(51-34)41(45(56)58-8)43-40(44(55)57-7)26(6)35(52-43)22-37-30(10-2)24(4)33(50-37)21-36(29)49-32/h9,11,13-14,19-22,25,31,49,52H,1,10,12,15-18,46H2,2-8H3,(H,47,53)(H,48,54)/b32-20-,33-21-,34-20-,35-22-,36-21-,37-22-,42-41+,43-41+/t25-,31-/m0/s1
InChIKeyRAIJGEFIZVXZNQ-RSGSQPCQSA-N
MW785.95 g/mol
LogP8.27
Rot. Bonds12

About dimethyl (17S,18S)-18-[3-[[4-(3-aminoanilino)-4-oxobutyl]amino]-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,23-tetrahydroporphyrin-2,20-dicarboxylate

dimethyl (17S,18S)-18-[3-[[4-(3-aminoanilino)-4-oxobutyl]amino]-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,23-tetrahydroporphyrin-2,20-dicarboxylate (PubChem CID 164613851) has the molecular formula C45H51N7O6 and a molecular weight of 785.95 g/mol. Its IUPAC name is dimethyl (17S,18S)-18-[3-[[4-(3-aminoanilino)-4-oxobutyl]amino]-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,23-tetrahydroporphyrin-2,20-dicarboxylate.

Molecular Properties

Compound Namedimethyl (17S,18S)-18-[3-[[4-(3-aminoanilino)-4-oxobutyl]amino]-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,23-tetrahydroporphyrin-2,20-dicarboxylate
PubChem CID164613851
Molecular FormulaC45H51N7O6
Molecular Weight785.95 g/mol
Exact Mass785.39
IUPAC Namedimethyl (17S,18S)-18-[3-[[4-(3-aminoanilino)-4-oxobutyl]amino]-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,23-tetrahydroporphyrin-2,20-dicarboxylate
SMILESC=Cc1c(C)c2cc3nc(c(C(=O)OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)OC)[C@@H](CCC(=O)NCCCC(=O)Nc1cccc(N)c1)[C@@H]3C
InChIInChI=1S/C45H51N7O6/c1-9-29-23(3)32-20-34-25(5)31(16-17-38(53)47-18-12-15-39(54)48-28-14-11-13-27(46)19-28)42(51-34)41(45(56)58-8)43-40(44(55)57-7)26(6)35(52-43)22-37-30(10-2)24(4)33(50-37)21-36(29)49-32/h9,11,13-14,19-22,25,31,49,52H,1,10,12,15-18,46H2,2-8H3,(H,47,53)(H,48,54)/b32-20-,33-21-,34-20-,35-22-,36-21-,37-22-,42-41+,43-41+/t25-,31-/m0/s1
InChIKeyRAIJGEFIZVXZNQ-RSGSQPCQSA-N
XLogP8.27
TPSA194.18 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.95
LogP ≤ 58.27
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-[[4-(3-aminoanilino)-4-oxobutyl]amino]-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,23-tetrahydroporphyrin-2,20-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (17S,18S)-18-[3-[[4-(3-aminoanilino)-4-oxobutyl]amino]-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,23-tetrahydroporphyrin-2,20-dicarboxylate?
The IUPAC name of dimethyl (17S,18S)-18-[3-[[4-(3-aminoanilino)-4-oxobutyl]amino]-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,23-tetrahydroporphyrin-2,20-dicarboxylate (CID 164613851) is dimethyl (17S,18S)-18-[3-[[4-(3-aminoanilino)-4-oxobutyl]amino]-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,23-tetrahydroporphyrin-2,20-dicarboxylate.
What is the SMILES notation for dimethyl (17S,18S)-18-[3-[[4-(3-aminoanilino)-4-oxobutyl]amino]-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,23-tetrahydroporphyrin-2,20-dicarboxylate?
The canonical SMILES for dimethyl (17S,18S)-18-[3-[[4-(3-aminoanilino)-4-oxobutyl]amino]-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,23-tetrahydroporphyrin-2,20-dicarboxylate is C=Cc1c(C)c2cc3nc(c(C(=O)OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)OC)[C@@H](CCC(=O)NCCCC(=O)Nc1cccc(N)c1)[C@@H]3C.
What is the InChIKey of dimethyl (17S,18S)-18-[3-[[4-(3-aminoanilino)-4-oxobutyl]amino]-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,23-tetrahydroporphyrin-2,20-dicarboxylate?
The InChIKey is RAIJGEFIZVXZNQ-RSGSQPCQSA-N. The full InChI is InChI=1S/C45H51N7O6/c1-9-29-23(3)32-20-34-25(5)31(16-17-38(53)47-18-12-15-39(54)48-28-14-11-13-27(46)19-28)42(51-34)41(45(56)58-8)43-40(44(55)57-7)26(6)35(52-43)22-37-30(10-2)24(4)33(50-37)21-36(29)49-32/h9,11,13-14,19-22,25,31,49,52H,1,10,12,15-18,46H2,2-8H3,(H,47,53)(H,48,54)/b32-20-,33-21-,34-20-,35-22-,36-21-,37-22-,42-41+,43-41+/t25-,31-/m0/s1.
What are the key properties of dimethyl (17S,18S)-18-[3-[[4-(3-aminoanilino)-4-oxobutyl]amino]-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,23-tetrahydroporphyrin-2,20-dicarboxylate?
dimethyl (17S,18S)-18-[3-[[4-(3-aminoanilino)-4-oxobutyl]amino]-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,23-tetrahydroporphyrin-2,20-dicarboxylate has a molecular weight of 785.95 g/mol, XLogP of 8.27, 12 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-[[4-(3-aminoanilino)-4-oxobutyl]amino]-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,23-tetrahydroporphyrin-2,20-dicarboxylate is sourced from PubChem (CID 164613851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).