dimethyl (2S,3R,4R)-1-methyl-2-[(4Z,10Z,14Z,19Z)-5,10,15,20-tetraphenyl-1,6,21,23-tetrahydroporphyrin-2-yl]pyrrolidine-3,4-dicarboxylate

C53H45N5O4 — CID 10941931

IUPACdimethyl (2S,3R,4R)-1-methyl-2-[(4Z,10Z,14Z,19Z)-5,10,15,20-tetraphenyl-1,6,21,23-tetrahydroporphyrin-2-yl]pyrrolidine-3,4-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H](C(=O)OC)CN(C)[C@@H]1C1=C/C2=C(\c3ccccc3)C3C=CC(=N3)/C(c3ccccc3)=c3/cc/c([nH]3)=C(\c3ccccc3)C3=N/C(=C(/c4ccccc4)C1N2)C=C3
InChIInChI=1S/C53H45N5O4/c1-58-31-37(52(59)61-2)49(53(60)62-3)51(58)36-30-44-47(34-20-12-6-13-21-34)42-27-26-40(55-42)45(32-16-8-4-9-17-32)38-24-25-39(54-38)46(33-18-10-5-11-19-33)41-28-29-43(56-41)48(50(36)57-44)35-22-14-7-15-23-35/h4-30,37,42,49-51,54,57H,31H2,1-3H3/b45-38-,46-39-,47-44-,48-43-/t37-,42?,49+,50?,51+/m0/s1
InChIKeyVNBRFQCYXLBBET-GISDHNGYSA-N
MW815.97 g/mol
LogP6.43
Rot. Bonds7

About dimethyl (2S,3R,4R)-1-methyl-2-[(4Z,10Z,14Z,19Z)-5,10,15,20-tetraphenyl-1,6,21,23-tetrahydroporphyrin-2-yl]pyrrolidine-3,4-dicarboxylate

dimethyl (2S,3R,4R)-1-methyl-2-[(4Z,10Z,14Z,19Z)-5,10,15,20-tetraphenyl-1,6,21,23-tetrahydroporphyrin-2-yl]pyrrolidine-3,4-dicarboxylate (PubChem CID 10941931) has the molecular formula C53H45N5O4 and a molecular weight of 815.97 g/mol. Its IUPAC name is dimethyl (2S,3R,4R)-1-methyl-2-[(4Z,10Z,14Z,19Z)-5,10,15,20-tetraphenyl-1,6,21,23-tetrahydroporphyrin-2-yl]pyrrolidine-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,3R,4R)-1-methyl-2-[(4Z,10Z,14Z,19Z)-5,10,15,20-tetraphenyl-1,6,21,23-tetrahydroporphyrin-2-yl]pyrrolidine-3,4-dicarboxylate
PubChem CID10941931
Molecular FormulaC53H45N5O4
Molecular Weight815.97 g/mol
Exact Mass815.35
IUPAC Namedimethyl (2S,3R,4R)-1-methyl-2-[(4Z,10Z,14Z,19Z)-5,10,15,20-tetraphenyl-1,6,21,23-tetrahydroporphyrin-2-yl]pyrrolidine-3,4-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H](C(=O)OC)CN(C)[C@@H]1C1=C/C2=C(\c3ccccc3)C3C=CC(=N3)/C(c3ccccc3)=c3/cc/c([nH]3)=C(\c3ccccc3)C3=N/C(=C(/c4ccccc4)C1N2)C=C3
InChIInChI=1S/C53H45N5O4/c1-58-31-37(52(59)61-2)49(53(60)62-3)51(58)36-30-44-47(34-20-12-6-13-21-34)42-27-26-40(55-42)45(32-16-8-4-9-17-32)38-24-25-39(54-38)46(33-18-10-5-11-19-33)41-28-29-43(56-41)48(50(36)57-44)35-22-14-7-15-23-35/h4-30,37,42,49-51,54,57H,31H2,1-3H3/b45-38-,46-39-,47-44-,48-43-/t37-,42?,49+,50?,51+/m0/s1
InChIKeyVNBRFQCYXLBBET-GISDHNGYSA-N
XLogP6.43
TPSA108.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.97
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze dimethyl (2S,3R,4R)-1-methyl-2-[(4Z,10Z,14Z,19Z)-5,10,15,20-tetraphenyl-1,6,21,23-tetrahydroporphyrin-2-yl]pyrrolidine-3,4-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,3R,4R)-1-methyl-2-[(4Z,10Z,14Z,19Z)-5,10,15,20-tetraphenyl-1,6,21,23-tetrahydroporphyrin-2-yl]pyrrolidine-3,4-dicarboxylate?
The IUPAC name of dimethyl (2S,3R,4R)-1-methyl-2-[(4Z,10Z,14Z,19Z)-5,10,15,20-tetraphenyl-1,6,21,23-tetrahydroporphyrin-2-yl]pyrrolidine-3,4-dicarboxylate (CID 10941931) is dimethyl (2S,3R,4R)-1-methyl-2-[(4Z,10Z,14Z,19Z)-5,10,15,20-tetraphenyl-1,6,21,23-tetrahydroporphyrin-2-yl]pyrrolidine-3,4-dicarboxylate.
What is the SMILES notation for dimethyl (2S,3R,4R)-1-methyl-2-[(4Z,10Z,14Z,19Z)-5,10,15,20-tetraphenyl-1,6,21,23-tetrahydroporphyrin-2-yl]pyrrolidine-3,4-dicarboxylate?
The canonical SMILES for dimethyl (2S,3R,4R)-1-methyl-2-[(4Z,10Z,14Z,19Z)-5,10,15,20-tetraphenyl-1,6,21,23-tetrahydroporphyrin-2-yl]pyrrolidine-3,4-dicarboxylate is COC(=O)[C@@H]1[C@@H](C(=O)OC)CN(C)[C@@H]1C1=C/C2=C(\c3ccccc3)C3C=CC(=N3)/C(c3ccccc3)=c3/cc/c([nH]3)=C(\c3ccccc3)C3=N/C(=C(/c4ccccc4)C1N2)C=C3.
What is the InChIKey of dimethyl (2S,3R,4R)-1-methyl-2-[(4Z,10Z,14Z,19Z)-5,10,15,20-tetraphenyl-1,6,21,23-tetrahydroporphyrin-2-yl]pyrrolidine-3,4-dicarboxylate?
The InChIKey is VNBRFQCYXLBBET-GISDHNGYSA-N. The full InChI is InChI=1S/C53H45N5O4/c1-58-31-37(52(59)61-2)49(53(60)62-3)51(58)36-30-44-47(34-20-12-6-13-21-34)42-27-26-40(55-42)45(32-16-8-4-9-17-32)38-24-25-39(54-38)46(33-18-10-5-11-19-33)41-28-29-43(56-41)48(50(36)57-44)35-22-14-7-15-23-35/h4-30,37,42,49-51,54,57H,31H2,1-3H3/b45-38-,46-39-,47-44-,48-43-/t37-,42?,49+,50?,51+/m0/s1.
What are the key properties of dimethyl (2S,3R,4R)-1-methyl-2-[(4Z,10Z,14Z,19Z)-5,10,15,20-tetraphenyl-1,6,21,23-tetrahydroporphyrin-2-yl]pyrrolidine-3,4-dicarboxylate?
dimethyl (2S,3R,4R)-1-methyl-2-[(4Z,10Z,14Z,19Z)-5,10,15,20-tetraphenyl-1,6,21,23-tetrahydroporphyrin-2-yl]pyrrolidine-3,4-dicarboxylate has a molecular weight of 815.97 g/mol, XLogP of 6.43, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,3R,4R)-1-methyl-2-[(4Z,10Z,14Z,19Z)-5,10,15,20-tetraphenyl-1,6,21,23-tetrahydroporphyrin-2-yl]pyrrolidine-3,4-dicarboxylate is sourced from PubChem (CID 10941931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).