3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;bis(2-hydroxy-N-(hydroxymethyl)acetamide)

C36H44N6O10 — CID 19756522

IUPAC3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;bis(2-hydroxy-N-(hydroxymethyl)acetamide)
SMILESCC1=C(CCC(=O)O)c2cc3nc(cc4[nH]c(cc4C)cc4[nH]c(cc1n2)cc4C)C(C)=C3CCC(=O)O.O=C(CO)NCO.O=C(CO)NCO
InChIInChI=1S/C30H30N4O4.2C3H7NO3/c1-15-9-20-12-25-17(3)21(5-7-29(35)36)27(33-25)14-28-22(6-8-30(37)38)18(4)26(34-28)13-24-16(2)10-19(32-24)11-23(15)31-20;2*5-1-3(7)4-2-6/h9-14,31-32H,5-8H2,1-4H3,(H,35,36)(H,37,38);2*5-6H,1-2H2,(H,4,7)/b19-11-,20-12-,23-11-,24-13-,25-12-,26-13-,27-14-,28-14-;;
InChIKeyPDLUTQXZRKZMKJ-YEGLKJMZSA-N
MW720.78 g/mol
LogP2.61
Rot. Bonds10

About 3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;bis(2-hydroxy-N-(hydroxymethyl)acetamide)

3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;bis(2-hydroxy-N-(hydroxymethyl)acetamide) (PubChem CID 19756522) has the molecular formula C36H44N6O10 and a molecular weight of 720.78 g/mol. Its IUPAC name is 3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;bis(2-hydroxy-N-(hydroxymethyl)acetamide).

Molecular Properties

Compound Name3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;bis(2-hydroxy-N-(hydroxymethyl)acetamide)
PubChem CID19756522
Molecular FormulaC36H44N6O10
Molecular Weight720.78 g/mol
Exact Mass720.31
IUPAC Name3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;bis(2-hydroxy-N-(hydroxymethyl)acetamide)
SMILESCC1=C(CCC(=O)O)c2cc3nc(cc4[nH]c(cc4C)cc4[nH]c(cc1n2)cc4C)C(C)=C3CCC(=O)O.O=C(CO)NCO.O=C(CO)NCO
InChIInChI=1S/C30H30N4O4.2C3H7NO3/c1-15-9-20-12-25-17(3)21(5-7-29(35)36)27(33-25)14-28-22(6-8-30(37)38)18(4)26(34-28)13-24-16(2)10-19(32-24)11-23(15)31-20;2*5-1-3(7)4-2-6/h9-14,31-32H,5-8H2,1-4H3,(H,35,36)(H,37,38);2*5-6H,1-2H2,(H,4,7)/b19-11-,20-12-,23-11-,24-13-,25-12-,26-13-,27-14-,28-14-;;
InChIKeyPDLUTQXZRKZMKJ-YEGLKJMZSA-N
XLogP2.61
TPSA271.08 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.78
LogP ≤ 52.61
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;bis(2-hydroxy-N-(hydroxymethyl)acetamide)?
The IUPAC name of 3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;bis(2-hydroxy-N-(hydroxymethyl)acetamide) (CID 19756522) is 3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;bis(2-hydroxy-N-(hydroxymethyl)acetamide).
What is the SMILES notation for 3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;bis(2-hydroxy-N-(hydroxymethyl)acetamide)?
The canonical SMILES for 3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;bis(2-hydroxy-N-(hydroxymethyl)acetamide) is CC1=C(CCC(=O)O)c2cc3nc(cc4[nH]c(cc4C)cc4[nH]c(cc1n2)cc4C)C(C)=C3CCC(=O)O.O=C(CO)NCO.O=C(CO)NCO.
What is the InChIKey of 3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;bis(2-hydroxy-N-(hydroxymethyl)acetamide)?
The InChIKey is PDLUTQXZRKZMKJ-YEGLKJMZSA-N. The full InChI is InChI=1S/C30H30N4O4.2C3H7NO3/c1-15-9-20-12-25-17(3)21(5-7-29(35)36)27(33-25)14-28-22(6-8-30(37)38)18(4)26(34-28)13-24-16(2)10-19(32-24)11-23(15)31-20;2*5-1-3(7)4-2-6/h9-14,31-32H,5-8H2,1-4H3,(H,35,36)(H,37,38);2*5-6H,1-2H2,(H,4,7)/b19-11-,20-12-,23-11-,24-13-,25-12-,26-13-,27-14-,28-14-;;.
What are the key properties of 3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;bis(2-hydroxy-N-(hydroxymethyl)acetamide)?
3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;bis(2-hydroxy-N-(hydroxymethyl)acetamide) has a molecular weight of 720.78 g/mol, XLogP of 2.61, 10 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;bis(2-hydroxy-N-(hydroxymethyl)acetamide) is sourced from PubChem (CID 19756522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).