dimethyl (17S,18S)-18-[3-[[5-(2-aminoanilino)-5-oxopentyl]amino]-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate

C46H53N7O6 — CID 164616400

IUPACdimethyl (17S,18S)-18-[3-[[5-(2-aminoanilino)-5-oxopentyl]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)NCCCCC(=O)Nc1ccccc1N)[C@@H]3C
InChIInChI=1S/C46H53N7O6/c1-9-28-24(3)33-21-35-26(5)30(18-19-39(54)48-20-14-13-17-40(55)51-32-16-12-11-15-31(32)47)43(52-35)42(46(57)59-8)44-41(45(56)58-7)27(6)36(53-44)23-38-29(10-2)25(4)34(50-38)22-37(28)49-33/h9,11-12,15-16,21-23,26,30,49-50H,1,10,13-14,17-20,47H2,2-8H3,(H,48,54)(H,51,55)/b33-21-,34-22-,35-21-,36-23-,37-22-,38-23-,43-42+,44-42+/t26-,30-/m0/s1
InChIKeyNMZUQVKERGYTIC-SOFCZAGPSA-N
MW799.97 g/mol
LogP8.20
Rot. Bonds13

About dimethyl (17S,18S)-18-[3-[[5-(2-aminoanilino)-5-oxopentyl]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-[[5-(2-aminoanilino)-5-oxopentyl]amino]-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate (PubChem CID 164616400) has the molecular formula C46H53N7O6 and a molecular weight of 799.97 g/mol. Its IUPAC name is dimethyl (17S,18S)-18-[3-[[5-(2-aminoanilino)-5-oxopentyl]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-[[5-(2-aminoanilino)-5-oxopentyl]amino]-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate
PubChem CID164616400
Molecular FormulaC46H53N7O6
Molecular Weight799.97 g/mol
Exact Mass799.41
IUPAC Namedimethyl (17S,18S)-18-[3-[[5-(2-aminoanilino)-5-oxopentyl]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)NCCCCC(=O)Nc1ccccc1N)[C@@H]3C
InChIInChI=1S/C46H53N7O6/c1-9-28-24(3)33-21-35-26(5)30(18-19-39(54)48-20-14-13-17-40(55)51-32-16-12-11-15-31(32)47)43(52-35)42(46(57)59-8)44-41(45(56)58-7)27(6)36(53-44)23-38-29(10-2)25(4)34(50-38)22-37(28)49-33/h9,11-12,15-16,21-23,26,30,49-50H,1,10,13-14,17-20,47H2,2-8H3,(H,48,54)(H,51,55)/b33-21-,34-22-,35-21-,36-23-,37-22-,38-23-,43-42+,44-42+/t26-,30-/m0/s1
InChIKeyNMZUQVKERGYTIC-SOFCZAGPSA-N
XLogP8.20
TPSA194.18 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.97
LogP ≤ 58.20
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-[[5-(2-aminoanilino)-5-oxopentyl]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-[[5-(2-aminoanilino)-5-oxopentyl]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-[[5-(2-aminoanilino)-5-oxopentyl]amino]-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate (CID 164616400) is dimethyl (17S,18S)-18-[3-[[5-(2-aminoanilino)-5-oxopentyl]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-[[5-(2-aminoanilino)-5-oxopentyl]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-[[5-(2-aminoanilino)-5-oxopentyl]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)NCCCCC(=O)Nc1ccccc1N)[C@@H]3C.
What is the InChIKey of dimethyl (17S,18S)-18-[3-[[5-(2-aminoanilino)-5-oxopentyl]amino]-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate?
The InChIKey is NMZUQVKERGYTIC-SOFCZAGPSA-N. The full InChI is InChI=1S/C46H53N7O6/c1-9-28-24(3)33-21-35-26(5)30(18-19-39(54)48-20-14-13-17-40(55)51-32-16-12-11-15-31(32)47)43(52-35)42(46(57)59-8)44-41(45(56)58-7)27(6)36(53-44)23-38-29(10-2)25(4)34(50-38)22-37(28)49-33/h9,11-12,15-16,21-23,26,30,49-50H,1,10,13-14,17-20,47H2,2-8H3,(H,48,54)(H,51,55)/b33-21-,34-22-,35-21-,36-23-,37-22-,38-23-,43-42+,44-42+/t26-,30-/m0/s1.
What are the key properties of dimethyl (17S,18S)-18-[3-[[5-(2-aminoanilino)-5-oxopentyl]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-[[5-(2-aminoanilino)-5-oxopentyl]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 799.97 g/mol, XLogP of 8.20, 13 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-[[5-(2-aminoanilino)-5-oxopentyl]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 164616400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).