2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[4-[10,15,20-tris(4-methylphenyl)-21,22-dihydroporphyrin-5-yl]phenoxy]propyl]acetamide

C58H55N5O8 — CID 11686674

IUPAC2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[4-[10,15,20-tris(4-methylphenyl)-21,22-dihydroporphyrin-5-yl]phenoxy]propyl]acetamide
SMILESCc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc([nH]4)c(-c4ccc(OCCCNC(=O)CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)c4ccc([nH]4)c(-c4ccc(C)cc4)c4nc2C=C4)C=C3)cc1
InChIInChI=1S/C58H55N5O8/c1-33-5-11-36(12-6-33)51-41-21-23-43(60-41)52(37-13-7-34(2)8-14-37)45-25-27-47(62-45)54(48-28-26-46(63-48)53(44-24-22-42(51)61-44)38-15-9-35(3)10-16-38)39-17-19-40(20-18-39)69-30-4-29-59-50(65)32-70-58-57(68)56(67)55(66)49(31-64)71-58/h5-28,49,55-58,62-64,66-68H,4,29-32H2,1-3H3,(H,59,65)/b51-41-,51-42-,52-43-,52-45-,53-44-,53-46-,54-47-,54-48-/t49-,55-,56+,57-,58+/m1/s1
InChIKeyPXFUOTPXZGPEGK-SNJFNZIASA-N
MW950.11 g/mol
LogP8.95
Rot. Bonds13

About 2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[4-[10,15,20-tris(4-methylphenyl)-21,22-dihydroporphyrin-5-yl]phenoxy]propyl]acetamide

2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[4-[10,15,20-tris(4-methylphenyl)-21,22-dihydroporphyrin-5-yl]phenoxy]propyl]acetamide (PubChem CID 11686674) has the molecular formula C58H55N5O8 and a molecular weight of 950.11 g/mol. Its IUPAC name is 2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[4-[10,15,20-tris(4-methylphenyl)-21,22-dihydroporphyrin-5-yl]phenoxy]propyl]acetamide.

Molecular Properties

Compound Name2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[4-[10,15,20-tris(4-methylphenyl)-21,22-dihydroporphyrin-5-yl]phenoxy]propyl]acetamide
PubChem CID11686674
Molecular FormulaC58H55N5O8
Molecular Weight950.11 g/mol
Exact Mass949.41
IUPAC Name2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[4-[10,15,20-tris(4-methylphenyl)-21,22-dihydroporphyrin-5-yl]phenoxy]propyl]acetamide
SMILESCc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc([nH]4)c(-c4ccc(OCCCNC(=O)CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)c4ccc([nH]4)c(-c4ccc(C)cc4)c4nc2C=C4)C=C3)cc1
InChIInChI=1S/C58H55N5O8/c1-33-5-11-36(12-6-33)51-41-21-23-43(60-41)52(37-13-7-34(2)8-14-37)45-25-27-47(62-45)54(48-28-26-46(63-48)53(44-24-22-42(51)61-44)38-15-9-35(3)10-16-38)39-17-19-40(20-18-39)69-30-4-29-59-50(65)32-70-58-57(68)56(67)55(66)49(31-64)71-58/h5-28,49,55-58,62-64,66-68H,4,29-32H2,1-3H3,(H,59,65)/b51-41-,51-42-,52-43-,52-45-,53-44-,53-46-,54-47-,54-48-/t49-,55-,56+,57-,58+/m1/s1
InChIKeyPXFUOTPXZGPEGK-SNJFNZIASA-N
XLogP8.95
TPSA195.07 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500950.11
LogP ≤ 58.95
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[4-[10,15,20-tris(4-methylphenyl)-21,22-dihydroporphyrin-5-yl]phenoxy]propyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[4-[10,15,20-tris(4-methylphenyl)-21,22-dihydroporphyrin-5-yl]phenoxy]propyl]acetamide?
The IUPAC name of 2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[4-[10,15,20-tris(4-methylphenyl)-21,22-dihydroporphyrin-5-yl]phenoxy]propyl]acetamide (CID 11686674) is 2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[4-[10,15,20-tris(4-methylphenyl)-21,22-dihydroporphyrin-5-yl]phenoxy]propyl]acetamide.
What is the SMILES notation for 2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[4-[10,15,20-tris(4-methylphenyl)-21,22-dihydroporphyrin-5-yl]phenoxy]propyl]acetamide?
The canonical SMILES for 2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[4-[10,15,20-tris(4-methylphenyl)-21,22-dihydroporphyrin-5-yl]phenoxy]propyl]acetamide is Cc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc([nH]4)c(-c4ccc(OCCCNC(=O)CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)c4ccc([nH]4)c(-c4ccc(C)cc4)c4nc2C=C4)C=C3)cc1.
What is the InChIKey of 2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[4-[10,15,20-tris(4-methylphenyl)-21,22-dihydroporphyrin-5-yl]phenoxy]propyl]acetamide?
The InChIKey is PXFUOTPXZGPEGK-SNJFNZIASA-N. The full InChI is InChI=1S/C58H55N5O8/c1-33-5-11-36(12-6-33)51-41-21-23-43(60-41)52(37-13-7-34(2)8-14-37)45-25-27-47(62-45)54(48-28-26-46(63-48)53(44-24-22-42(51)61-44)38-15-9-35(3)10-16-38)39-17-19-40(20-18-39)69-30-4-29-59-50(65)32-70-58-57(68)56(67)55(66)49(31-64)71-58/h5-28,49,55-58,62-64,66-68H,4,29-32H2,1-3H3,(H,59,65)/b51-41-,51-42-,52-43-,52-45-,53-44-,53-46-,54-47-,54-48-/t49-,55-,56+,57-,58+/m1/s1.
What are the key properties of 2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[4-[10,15,20-tris(4-methylphenyl)-21,22-dihydroporphyrin-5-yl]phenoxy]propyl]acetamide?
2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[4-[10,15,20-tris(4-methylphenyl)-21,22-dihydroporphyrin-5-yl]phenoxy]propyl]acetamide has a molecular weight of 950.11 g/mol, XLogP of 8.95, 13 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[4-[10,15,20-tris(4-methylphenyl)-21,22-dihydroporphyrin-5-yl]phenoxy]propyl]acetamide is sourced from PubChem (CID 11686674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).