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

C41H44N6O5 — CID 164615752

IUPACdimethyl (17S,18S)-18-[3-(2-aminoanilino)-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)Nc1ccccc1N)[C@@H]3C
InChIInChI=1S/C41H44N6O5/c1-9-24-20(3)29-17-31-22(5)26(15-16-35(48)45-28-14-12-11-13-27(28)42)38(46-31)37(41(50)52-8)39-36(40(49)51-7)23(6)32(47-39)19-34-25(10-2)21(4)30(44-34)18-33(24)43-29/h9,11-14,17-19,22,26,43-44H,1,10,15-16,42H2,2-8H3,(H,45,48)/b29-17-,30-18-,31-17-,32-19-,33-18-,34-19-,38-37+,39-37+/t22-,26-/m0/s1
InChIKeyQENSBMSRJBIHGJ-DSWMKVJSSA-N
MW700.84 g/mol
LogP7.92
Rot. Bonds8

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

dimethyl (17S,18S)-18-[3-(2-aminoanilino)-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate (PubChem CID 164615752) has the molecular formula C41H44N6O5 and a molecular weight of 700.84 g/mol. Its IUPAC name is dimethyl (17S,18S)-18-[3-(2-aminoanilino)-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-(2-aminoanilino)-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate
PubChem CID164615752
Molecular FormulaC41H44N6O5
Molecular Weight700.84 g/mol
Exact Mass700.34
IUPAC Namedimethyl (17S,18S)-18-[3-(2-aminoanilino)-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)Nc1ccccc1N)[C@@H]3C
InChIInChI=1S/C41H44N6O5/c1-9-24-20(3)29-17-31-22(5)26(15-16-35(48)45-28-14-12-11-13-27(28)42)38(46-31)37(41(50)52-8)39-36(40(49)51-7)23(6)32(47-39)19-34-25(10-2)21(4)30(44-34)18-33(24)43-29/h9,11-14,17-19,22,26,43-44H,1,10,15-16,42H2,2-8H3,(H,45,48)/b29-17-,30-18-,31-17-,32-19-,33-18-,34-19-,38-37+,39-37+/t22-,26-/m0/s1
InChIKeyQENSBMSRJBIHGJ-DSWMKVJSSA-N
XLogP7.92
TPSA165.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.84
LogP ≤ 57.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dimethyl (17S,18S)-18-[3-(2-aminoanilino)-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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Related Compounds

(2S-trans)-18-carboxy-20-(carboxymethyl)-13-ethyl-2,3-dihydro-3,7,12,17-tetramethyl-8-vinyl-21H,23H-porphine-2-propionic acid
CID 5479494
18-(2-Carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid
CID 5360596
Chlorophyllin ligand
CID 5480978
Purpurin 18
CID 161493
Purpurin 18 methyl ester
CID 135470466
3-[(2S,3S)-8-ethenyl-13-ethyl-18,20-bis(methoxycarbonyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid
CID 12016154
dimethyl (17S,18S)-12-ethenyl-7-ethyl-18-[3-[[6-(hydroxyamino)-6-oxohexyl]amino]-3-oxopropyl]-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate
CID 164609934
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
dimethyl (17S,18S)-18-[3-[4-[(2-aminophenyl)carbamoyl]anilino]-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate
CID 164611754
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
dimethyl (17S,18S)-12-ethenyl-7-ethyl-18-[3-[[5-(hydroxyamino)-5-oxopentyl]amino]-3-oxopropyl]-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate
CID 164614026
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

Frequently Asked Questions

What is the IUPAC name of dimethyl (17S,18S)-18-[3-(2-aminoanilino)-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-(2-aminoanilino)-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate (CID 164615752) is dimethyl (17S,18S)-18-[3-(2-aminoanilino)-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-(2-aminoanilino)-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-(2-aminoanilino)-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)Nc1ccccc1N)[C@@H]3C.
What is the InChIKey of dimethyl (17S,18S)-18-[3-(2-aminoanilino)-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate?
The InChIKey is QENSBMSRJBIHGJ-DSWMKVJSSA-N. The full InChI is InChI=1S/C41H44N6O5/c1-9-24-20(3)29-17-31-22(5)26(15-16-35(48)45-28-14-12-11-13-27(28)42)38(46-31)37(41(50)52-8)39-36(40(49)51-7)23(6)32(47-39)19-34-25(10-2)21(4)30(44-34)18-33(24)43-29/h9,11-14,17-19,22,26,43-44H,1,10,15-16,42H2,2-8H3,(H,45,48)/b29-17-,30-18-,31-17-,32-19-,33-18-,34-19-,38-37+,39-37+/t22-,26-/m0/s1.
What are the key properties of dimethyl (17S,18S)-18-[3-(2-aminoanilino)-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate?
dimethyl (17S,18S)-18-[3-(2-aminoanilino)-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate has a molecular weight of 700.84 g/mol, XLogP of 7.92, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (17S,18S)-18-[3-(2-aminoanilino)-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate is sourced from PubChem (CID 164615752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).