3-[3,8,13,17-tetramethyl-7,12-bis[1-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]ethyl]-18-[3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoic acid

C52H59N13O12 — CID 11571650

IUPAC3-[3,8,13,17-tetramethyl-7,12-bis[1-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]ethyl]-18-[3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoic acid
SMILESCC1=C(CCC(=O)O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C(C)OCCn1c([N+](=O)[O-])cnc1C)c5C)c(C(C)OCCn1c([N+](=O)[O-])cnc1C)c4C)C(C)=C3CCC(=O)OCCn1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C52H59N13O12/c1-27-36(10-12-49(66)67)42-23-43-37(11-13-50(68)77-19-16-62-35(9)55-26-48(62)65(73)74)28(2)38(56-43)20-40-29(3)51(31(5)75-17-14-60-33(7)53-24-46(60)63(69)70)45(58-40)22-41-30(4)52(44(59-41)21-39(27)57-42)32(6)76-18-15-61-34(8)54-25-47(61)64(71)72/h20-26,31-32,58-59H,10-19H2,1-9H3,(H,66,67)/b38-20-,39-21-,40-20-,41-22-,42-23-,43-23-,44-21-,45-22-
InChIKeyMZSYMGNZUHBQGG-LOWZMBLRSA-N
MW1058.12 g/mol
LogP9.48
Rot. Bonds22

About 3-[3,8,13,17-tetramethyl-7,12-bis[1-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]ethyl]-18-[3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoic acid

3-[3,8,13,17-tetramethyl-7,12-bis[1-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]ethyl]-18-[3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoic acid (PubChem CID 11571650) has the molecular formula C52H59N13O12 and a molecular weight of 1058.12 g/mol. Its IUPAC name is 3-[3,8,13,17-tetramethyl-7,12-bis[1-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]ethyl]-18-[3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[3,8,13,17-tetramethyl-7,12-bis[1-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]ethyl]-18-[3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoic acid
PubChem CID11571650
Molecular FormulaC52H59N13O12
Molecular Weight1058.12 g/mol
Exact Mass1057.44
IUPAC Name3-[3,8,13,17-tetramethyl-7,12-bis[1-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]ethyl]-18-[3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoic acid
SMILESCC1=C(CCC(=O)O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C(C)OCCn1c([N+](=O)[O-])cnc1C)c5C)c(C(C)OCCn1c([N+](=O)[O-])cnc1C)c4C)C(C)=C3CCC(=O)OCCn1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C52H59N13O12/c1-27-36(10-12-49(66)67)42-23-43-37(11-13-50(68)77-19-16-62-35(9)55-26-48(62)65(73)74)28(2)38(56-43)20-40-29(3)51(31(5)75-17-14-60-33(7)53-24-46(60)63(69)70)45(58-40)22-41-30(4)52(44(59-41)21-39(27)57-42)32(6)76-18-15-61-34(8)54-25-47(61)64(71)72/h20-26,31-32,58-59H,10-19H2,1-9H3,(H,66,67)/b38-20-,39-21-,40-20-,41-22-,42-23-,43-23-,44-21-,45-22-
InChIKeyMZSYMGNZUHBQGG-LOWZMBLRSA-N
XLogP9.48
TPSA322.30 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds22
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001058.12
LogP ≤ 59.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[3,8,13,17-tetramethyl-7,12-bis[1-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]ethyl]-18-[3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3,8,13,17-tetramethyl-7,12-bis[1-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]ethyl]-18-[3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoic acid?
The IUPAC name of 3-[3,8,13,17-tetramethyl-7,12-bis[1-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]ethyl]-18-[3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoic acid (CID 11571650) is 3-[3,8,13,17-tetramethyl-7,12-bis[1-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]ethyl]-18-[3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoic acid.
What is the SMILES notation for 3-[3,8,13,17-tetramethyl-7,12-bis[1-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]ethyl]-18-[3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoic acid?
The canonical SMILES for 3-[3,8,13,17-tetramethyl-7,12-bis[1-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]ethyl]-18-[3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoic acid is CC1=C(CCC(=O)O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C(C)OCCn1c([N+](=O)[O-])cnc1C)c5C)c(C(C)OCCn1c([N+](=O)[O-])cnc1C)c4C)C(C)=C3CCC(=O)OCCn1c([N+](=O)[O-])cnc1C.
What is the InChIKey of 3-[3,8,13,17-tetramethyl-7,12-bis[1-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]ethyl]-18-[3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoic acid?
The InChIKey is MZSYMGNZUHBQGG-LOWZMBLRSA-N. The full InChI is InChI=1S/C52H59N13O12/c1-27-36(10-12-49(66)67)42-23-43-37(11-13-50(68)77-19-16-62-35(9)55-26-48(62)65(73)74)28(2)38(56-43)20-40-29(3)51(31(5)75-17-14-60-33(7)53-24-46(60)63(69)70)45(58-40)22-41-30(4)52(44(59-41)21-39(27)57-42)32(6)76-18-15-61-34(8)54-25-47(61)64(71)72/h20-26,31-32,58-59H,10-19H2,1-9H3,(H,66,67)/b38-20-,39-21-,40-20-,41-22-,42-23-,43-23-,44-21-,45-22-.
What are the key properties of 3-[3,8,13,17-tetramethyl-7,12-bis[1-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]ethyl]-18-[3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoic acid?
3-[3,8,13,17-tetramethyl-7,12-bis[1-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]ethyl]-18-[3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoic acid has a molecular weight of 1058.12 g/mol, XLogP of 9.48, 22 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,8,13,17-tetramethyl-7,12-bis[1-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]ethyl]-18-[3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoic acid is sourced from PubChem (CID 11571650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).