3-[(2S,3S)-13-ethyl-8-(hydroxymethylidene)-3,7,12,17,20-pentamethyl-3,21-dihydro-2H-porphyrin-2-yl]-N,N-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]propanamide

C45H63N5O8 — CID 174068097

IUPAC3-[(2S,3S)-13-ethyl-8-(hydroxymethylidene)-3,7,12,17,20-pentamethyl-3,21-dihydro-2H-porphyrin-2-yl]-N,N-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]propanamide
SMILESCCC1=C(C)/C2=C/C3=NC(=C(C)C3=CO)/C=C3\N/C(=C(/C)C4=N/C(=C\C1=N2)C(C)=C4)[C@@H](CCC(=O)N(CCOCCOCCOC)CCOCCOCCOC)[C@@H]3C
InChIInChI=1S/C45H63N5O8/c1-9-34-30(3)40-27-43-36(28-51)32(5)39(48-43)26-41-31(4)35(45(49-41)33(6)38-24-29(2)37(46-38)25-42(34)47-40)10-11-44(52)50(12-14-55-20-22-57-18-16-53-7)13-15-56-21-23-58-19-17-54-8/h24-28,31,35,49,51H,9-23H2,1-8H3/b36-28?,37-25-,40-27-,41-26-,45-33-/t31-,35-/m0/s1
InChIKeyXGKZBMUSIJEODM-HFOONSMESA-N
MW802.03 g/mol
LogP6.50
Rot. Bonds22

About 3-[(2S,3S)-13-ethyl-8-(hydroxymethylidene)-3,7,12,17,20-pentamethyl-3,21-dihydro-2H-porphyrin-2-yl]-N,N-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]propanamide

3-[(2S,3S)-13-ethyl-8-(hydroxymethylidene)-3,7,12,17,20-pentamethyl-3,21-dihydro-2H-porphyrin-2-yl]-N,N-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]propanamide (PubChem CID 174068097) has the molecular formula C45H63N5O8 and a molecular weight of 802.03 g/mol. Its IUPAC name is 3-[(2S,3S)-13-ethyl-8-(hydroxymethylidene)-3,7,12,17,20-pentamethyl-3,21-dihydro-2H-porphyrin-2-yl]-N,N-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]propanamide.

Molecular Properties

Compound Name3-[(2S,3S)-13-ethyl-8-(hydroxymethylidene)-3,7,12,17,20-pentamethyl-3,21-dihydro-2H-porphyrin-2-yl]-N,N-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]propanamide
PubChem CID174068097
Molecular FormulaC45H63N5O8
Molecular Weight802.03 g/mol
Exact Mass801.47
IUPAC Name3-[(2S,3S)-13-ethyl-8-(hydroxymethylidene)-3,7,12,17,20-pentamethyl-3,21-dihydro-2H-porphyrin-2-yl]-N,N-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]propanamide
SMILESCCC1=C(C)/C2=C/C3=NC(=C(C)C3=CO)/C=C3\N/C(=C(/C)C4=N/C(=C\C1=N2)C(C)=C4)[C@@H](CCC(=O)N(CCOCCOCCOC)CCOCCOCCOC)[C@@H]3C
InChIInChI=1S/C45H63N5O8/c1-9-34-30(3)40-27-43-36(28-51)32(5)39(48-43)26-41-31(4)35(45(49-41)33(6)38-24-29(2)37(46-38)25-42(34)47-40)10-11-44(52)50(12-14-55-20-22-57-18-16-53-7)13-15-56-21-23-58-19-17-54-8/h24-28,31,35,49,51H,9-23H2,1-8H3/b36-28?,37-25-,40-27-,41-26-,45-33-/t31-,35-/m0/s1
InChIKeyXGKZBMUSIJEODM-HFOONSMESA-N
XLogP6.50
TPSA145.03 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500802.03
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3S)-13-ethyl-8-(hydroxymethylidene)-3,7,12,17,20-pentamethyl-3,21-dihydro-2H-porphyrin-2-yl]-N,N-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]propanamide?
The IUPAC name of 3-[(2S,3S)-13-ethyl-8-(hydroxymethylidene)-3,7,12,17,20-pentamethyl-3,21-dihydro-2H-porphyrin-2-yl]-N,N-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]propanamide (CID 174068097) is 3-[(2S,3S)-13-ethyl-8-(hydroxymethylidene)-3,7,12,17,20-pentamethyl-3,21-dihydro-2H-porphyrin-2-yl]-N,N-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]propanamide.
What is the SMILES notation for 3-[(2S,3S)-13-ethyl-8-(hydroxymethylidene)-3,7,12,17,20-pentamethyl-3,21-dihydro-2H-porphyrin-2-yl]-N,N-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]propanamide?
The canonical SMILES for 3-[(2S,3S)-13-ethyl-8-(hydroxymethylidene)-3,7,12,17,20-pentamethyl-3,21-dihydro-2H-porphyrin-2-yl]-N,N-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]propanamide is CCC1=C(C)/C2=C/C3=NC(=C(C)C3=CO)/C=C3\N/C(=C(/C)C4=N/C(=C\C1=N2)C(C)=C4)[C@@H](CCC(=O)N(CCOCCOCCOC)CCOCCOCCOC)[C@@H]3C.
What is the InChIKey of 3-[(2S,3S)-13-ethyl-8-(hydroxymethylidene)-3,7,12,17,20-pentamethyl-3,21-dihydro-2H-porphyrin-2-yl]-N,N-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]propanamide?
The InChIKey is XGKZBMUSIJEODM-HFOONSMESA-N. The full InChI is InChI=1S/C45H63N5O8/c1-9-34-30(3)40-27-43-36(28-51)32(5)39(48-43)26-41-31(4)35(45(49-41)33(6)38-24-29(2)37(46-38)25-42(34)47-40)10-11-44(52)50(12-14-55-20-22-57-18-16-53-7)13-15-56-21-23-58-19-17-54-8/h24-28,31,35,49,51H,9-23H2,1-8H3/b36-28?,37-25-,40-27-,41-26-,45-33-/t31-,35-/m0/s1.
What are the key properties of 3-[(2S,3S)-13-ethyl-8-(hydroxymethylidene)-3,7,12,17,20-pentamethyl-3,21-dihydro-2H-porphyrin-2-yl]-N,N-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]propanamide?
3-[(2S,3S)-13-ethyl-8-(hydroxymethylidene)-3,7,12,17,20-pentamethyl-3,21-dihydro-2H-porphyrin-2-yl]-N,N-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]propanamide has a molecular weight of 802.03 g/mol, XLogP of 6.50, 22 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3S)-13-ethyl-8-(hydroxymethylidene)-3,7,12,17,20-pentamethyl-3,21-dihydro-2H-porphyrin-2-yl]-N,N-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]propanamide is sourced from PubChem (CID 174068097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).