3-[(2S,3S,12R,13R)-8-acetyl-18-[3-(dimethylamino)propylcarbamoyl]-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,12,13-tetrahydroporphyrin-22,24-diid-2-yl]propanoic acid;palladium(2+)

C40H50N6O6Pd — CID 59688259

IUPAC3-[(2S,3S,12R,13R)-8-acetyl-18-[3-(dimethylamino)propylcarbamoyl]-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,12,13-tetrahydroporphyrin-22,24-diid-2-yl]propanoic acid;palladium(2+)
SMILESCC[C@H]1c2cc3[n-]c(c(CC(=O)OC)c4nc(cc5[n-]c(cc(n2)[C@@H]1C)c(C(C)=O)c5C)[C@@H](C)[C@@H]4CCC(=O)O)c(C(=O)NCCCN(C)C)c3C.[Pd+2]
InChIInChI=1S/C40H52N6O6.Pd/c1-10-25-20(2)28-19-33-36(24(6)47)22(4)30(43-33)17-29-21(3)26(12-13-34(48)49)38(44-29)27(16-35(50)52-9)39-37(40(51)41-14-11-15-46(7)8)23(5)31(45-39)18-32(25)42-28;/h17-21,25-26H,10-16H2,1-9H3,(H4,41,42,43,44,45,47,48,49,51);/q;+2/p-2/t20-,21+,25-,26+;/m1./s1
InChIKeyBAEZNOYEWSZVFM-XMWWKVEZSA-L
MW817.30 g/mol
LogP5.84
Rot. Bonds12

About 3-[(2S,3S,12R,13R)-8-acetyl-18-[3-(dimethylamino)propylcarbamoyl]-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,12,13-tetrahydroporphyrin-22,24-diid-2-yl]propanoic acid;palladium(2+)

3-[(2S,3S,12R,13R)-8-acetyl-18-[3-(dimethylamino)propylcarbamoyl]-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,12,13-tetrahydroporphyrin-22,24-diid-2-yl]propanoic acid;palladium(2+) (PubChem CID 59688259) has the molecular formula C40H50N6O6Pd and a molecular weight of 817.30 g/mol. Its IUPAC name is 3-[(2S,3S,12R,13R)-8-acetyl-18-[3-(dimethylamino)propylcarbamoyl]-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,12,13-tetrahydroporphyrin-22,24-diid-2-yl]propanoic acid;palladium(2+).

Molecular Properties

Compound Name3-[(2S,3S,12R,13R)-8-acetyl-18-[3-(dimethylamino)propylcarbamoyl]-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,12,13-tetrahydroporphyrin-22,24-diid-2-yl]propanoic acid;palladium(2+)
PubChem CID59688259
Molecular FormulaC40H50N6O6Pd
Molecular Weight817.30 g/mol
Exact Mass816.28
IUPAC Name3-[(2S,3S,12R,13R)-8-acetyl-18-[3-(dimethylamino)propylcarbamoyl]-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,12,13-tetrahydroporphyrin-22,24-diid-2-yl]propanoic acid;palladium(2+)
SMILESCC[C@H]1c2cc3[n-]c(c(CC(=O)OC)c4nc(cc5[n-]c(cc(n2)[C@@H]1C)c(C(C)=O)c5C)[C@@H](C)[C@@H]4CCC(=O)O)c(C(=O)NCCCN(C)C)c3C.[Pd+2]
InChIInChI=1S/C40H52N6O6.Pd/c1-10-25-20(2)28-19-33-36(24(6)47)22(4)30(43-33)17-29-21(3)26(12-13-34(48)49)38(44-29)27(16-35(50)52-9)39-37(40(51)41-14-11-15-46(7)8)23(5)31(45-39)18-32(25)42-28;/h17-21,25-26H,10-16H2,1-9H3,(H4,41,42,43,44,45,47,48,49,51);/q;+2/p-2/t20-,21+,25-,26+;/m1./s1
InChIKeyBAEZNOYEWSZVFM-XMWWKVEZSA-L
XLogP5.84
TPSA166.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.30
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[(2S,3S,12R,13R)-8-acetyl-18-[3-(dimethylamino)propylcarbamoyl]-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,12,13-tetrahydroporphyrin-22,24-diid-2-yl]propanoic acid;palladium(2+) with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3S,12R,13R)-8-acetyl-18-[3-(dimethylamino)propylcarbamoyl]-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,12,13-tetrahydroporphyrin-22,24-diid-2-yl]propanoic acid;palladium(2+)?
The IUPAC name of 3-[(2S,3S,12R,13R)-8-acetyl-18-[3-(dimethylamino)propylcarbamoyl]-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,12,13-tetrahydroporphyrin-22,24-diid-2-yl]propanoic acid;palladium(2+) (CID 59688259) is 3-[(2S,3S,12R,13R)-8-acetyl-18-[3-(dimethylamino)propylcarbamoyl]-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,12,13-tetrahydroporphyrin-22,24-diid-2-yl]propanoic acid;palladium(2+).
What is the SMILES notation for 3-[(2S,3S,12R,13R)-8-acetyl-18-[3-(dimethylamino)propylcarbamoyl]-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,12,13-tetrahydroporphyrin-22,24-diid-2-yl]propanoic acid;palladium(2+)?
The canonical SMILES for 3-[(2S,3S,12R,13R)-8-acetyl-18-[3-(dimethylamino)propylcarbamoyl]-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,12,13-tetrahydroporphyrin-22,24-diid-2-yl]propanoic acid;palladium(2+) is CC[C@H]1c2cc3[n-]c(c(CC(=O)OC)c4nc(cc5[n-]c(cc(n2)[C@@H]1C)c(C(C)=O)c5C)[C@@H](C)[C@@H]4CCC(=O)O)c(C(=O)NCCCN(C)C)c3C.[Pd+2].
What is the InChIKey of 3-[(2S,3S,12R,13R)-8-acetyl-18-[3-(dimethylamino)propylcarbamoyl]-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,12,13-tetrahydroporphyrin-22,24-diid-2-yl]propanoic acid;palladium(2+)?
The InChIKey is BAEZNOYEWSZVFM-XMWWKVEZSA-L. The full InChI is InChI=1S/C40H52N6O6.Pd/c1-10-25-20(2)28-19-33-36(24(6)47)22(4)30(43-33)17-29-21(3)26(12-13-34(48)49)38(44-29)27(16-35(50)52-9)39-37(40(51)41-14-11-15-46(7)8)23(5)31(45-39)18-32(25)42-28;/h17-21,25-26H,10-16H2,1-9H3,(H4,41,42,43,44,45,47,48,49,51);/q;+2/p-2/t20-,21+,25-,26+;/m1./s1.
What are the key properties of 3-[(2S,3S,12R,13R)-8-acetyl-18-[3-(dimethylamino)propylcarbamoyl]-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,12,13-tetrahydroporphyrin-22,24-diid-2-yl]propanoic acid;palladium(2+)?
3-[(2S,3S,12R,13R)-8-acetyl-18-[3-(dimethylamino)propylcarbamoyl]-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,12,13-tetrahydroporphyrin-22,24-diid-2-yl]propanoic acid;palladium(2+) has a molecular weight of 817.30 g/mol, XLogP of 5.84, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3S,12R,13R)-8-acetyl-18-[3-(dimethylamino)propylcarbamoyl]-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,12,13-tetrahydroporphyrin-22,24-diid-2-yl]propanoic acid;palladium(2+) is sourced from PubChem (CID 59688259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).