5-[acetyl(2,3-dihydroxypropyl)amino]-3-N-(2,3-dihydroxypropyl)-1-N-(2-hydroxy-3-nitrosopropyl)-2,4,6-trimethylbenzene-1,3-dicarboxamide

C22H34N4O9 — CID 166894242

IUPAC5-[acetyl(2,3-dihydroxypropyl)amino]-3-N-(2,3-dihydroxypropyl)-1-N-(2-hydroxy-3-nitrosopropyl)-2,4,6-trimethylbenzene-1,3-dicarboxamide
SMILESCC(=O)N(CC(O)CO)c1c(C)c(C(=O)NCC(O)CO)c(C)c(C(=O)NCC(O)CN=O)c1C
InChIInChI=1S/C22H34N4O9/c1-11-18(21(33)23-5-15(30)7-25-35)12(2)20(26(14(4)29)8-17(32)10-28)13(3)19(11)22(34)24-6-16(31)9-27/h15-17,27-28,30-32H,5-10H2,1-4H3,(H,23,33)(H,24,34)
InChIKeyKCPXAGRWUZEXDF-UHFFFAOYSA-N
MW498.53 g/mol
LogP-1.74
Rot. Bonds13

About 5-[acetyl(2,3-dihydroxypropyl)amino]-3-N-(2,3-dihydroxypropyl)-1-N-(2-hydroxy-3-nitrosopropyl)-2,4,6-trimethylbenzene-1,3-dicarboxamide

5-[acetyl(2,3-dihydroxypropyl)amino]-3-N-(2,3-dihydroxypropyl)-1-N-(2-hydroxy-3-nitrosopropyl)-2,4,6-trimethylbenzene-1,3-dicarboxamide (PubChem CID 166894242) has the molecular formula C22H34N4O9 and a molecular weight of 498.53 g/mol. Its IUPAC name is 5-[acetyl(2,3-dihydroxypropyl)amino]-3-N-(2,3-dihydroxypropyl)-1-N-(2-hydroxy-3-nitrosopropyl)-2,4,6-trimethylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name5-[acetyl(2,3-dihydroxypropyl)amino]-3-N-(2,3-dihydroxypropyl)-1-N-(2-hydroxy-3-nitrosopropyl)-2,4,6-trimethylbenzene-1,3-dicarboxamide
PubChem CID166894242
Molecular FormulaC22H34N4O9
Molecular Weight498.53 g/mol
Exact Mass498.23
IUPAC Name5-[acetyl(2,3-dihydroxypropyl)amino]-3-N-(2,3-dihydroxypropyl)-1-N-(2-hydroxy-3-nitrosopropyl)-2,4,6-trimethylbenzene-1,3-dicarboxamide
SMILESCC(=O)N(CC(O)CO)c1c(C)c(C(=O)NCC(O)CO)c(C)c(C(=O)NCC(O)CN=O)c1C
InChIInChI=1S/C22H34N4O9/c1-11-18(21(33)23-5-15(30)7-25-35)12(2)20(26(14(4)29)8-17(32)10-28)13(3)19(11)22(34)24-6-16(31)9-27/h15-17,27-28,30-32H,5-10H2,1-4H3,(H,23,33)(H,24,34)
InChIKeyKCPXAGRWUZEXDF-UHFFFAOYSA-N
XLogP-1.74
TPSA209.09 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.53
LogP ≤ 5-1.74
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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Related Compounds

3-acetyl-5-[acetyl(2,3-dihydroxypropyl)amino]-N-(2,3-dihydroxypropyl)-2,4,6-trimethylbenzamide
CID 166894289
5-[acetyl-[(2R)-2,3-dihydroxypropyl]amino]-1-N,3-N-bis[(2S)-2,3-dihydroxypropyl]-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 73416157
N-(2,3-dihydroxypropyl)-2,3,4,5,6-pentamethylbenzamide
CID 66176629
3-N-(2,3-dihydroxypropyl)-1-N-(2-hydroxybutyl)-2,4,6-trimethyl-5-[prop-1-en-2-yl(propyl)amino]benzene-1,3-dicarboxamide
CID 153399209
5-[acetyl-[4-[N-acetyl-3-(1,3-dihydroxypropan-2-ylcarbamoyl)-5-(2,3-dihydroxypropylcarbamoyl)-2-ethyl-4,6-dimethylanilino]-2,3-dihydroxybutyl]amino]-3-N-(1,3-dihydroxypropan-2-yl)-1-N-(2,3-dihydroxypropyl)-4-ethyl-2,6-dimethylbenzene-1,3-dicarboxamide
CID 143854273
3-acetyl-5-[acetyl-[3-[N,3-diacetyl-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]amino]-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzamide
CID 20829123
3-[acetyl(2,3-dihydroxypropyl)amino]-N-(2,3-dihydroxypropyl)-5-(hydroxymethyl)-2,4,6-triiodobenzamide
CID 18429229
5-[acetyl(2,3-dihydroxypropyl)amino]-1-N-(2,3-dihydroxypropyl)-3-N-(2,3-dihydroxypropylidene)-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 152972840
5-acetamido-1-N-[3-[N-acetyl-3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 90134251
5-[acetyl(2,3-dihydroxypropyl)amino]-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodo-1-N-(1,1,2,3,3-pentadeuterio-2,3-dihydroxypropyl)benzene-1,3-dicarboxamide
CID 87811802
5-[acetyl-[3-[N-acetyl-3-[[3-(2,3-dihydroxypropoxy)-2-hydroxypropyl]carbamoyl]-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]amino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 58121363
5-[acetyl-[3-[N-acetyl-3,5-bis[bis(2-hydroxyethyl)carbamoyl]-2,4,6-trimethylanilino]-2-hydroxypropyl]amino]-1-N,1-N,3-N,3-N-tetrakis(2-hydroxyethyl)-2,4,6-trimethylbenzene-1,3-dicarboxamide;ethane
CID 143854239

Frequently Asked Questions

What is the IUPAC name of 5-[acetyl(2,3-dihydroxypropyl)amino]-3-N-(2,3-dihydroxypropyl)-1-N-(2-hydroxy-3-nitrosopropyl)-2,4,6-trimethylbenzene-1,3-dicarboxamide?
The IUPAC name of 5-[acetyl(2,3-dihydroxypropyl)amino]-3-N-(2,3-dihydroxypropyl)-1-N-(2-hydroxy-3-nitrosopropyl)-2,4,6-trimethylbenzene-1,3-dicarboxamide (CID 166894242) is 5-[acetyl(2,3-dihydroxypropyl)amino]-3-N-(2,3-dihydroxypropyl)-1-N-(2-hydroxy-3-nitrosopropyl)-2,4,6-trimethylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 5-[acetyl(2,3-dihydroxypropyl)amino]-3-N-(2,3-dihydroxypropyl)-1-N-(2-hydroxy-3-nitrosopropyl)-2,4,6-trimethylbenzene-1,3-dicarboxamide?
The canonical SMILES for 5-[acetyl(2,3-dihydroxypropyl)amino]-3-N-(2,3-dihydroxypropyl)-1-N-(2-hydroxy-3-nitrosopropyl)-2,4,6-trimethylbenzene-1,3-dicarboxamide is CC(=O)N(CC(O)CO)c1c(C)c(C(=O)NCC(O)CO)c(C)c(C(=O)NCC(O)CN=O)c1C.
What is the InChIKey of 5-[acetyl(2,3-dihydroxypropyl)amino]-3-N-(2,3-dihydroxypropyl)-1-N-(2-hydroxy-3-nitrosopropyl)-2,4,6-trimethylbenzene-1,3-dicarboxamide?
The InChIKey is KCPXAGRWUZEXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O9/c1-11-18(21(33)23-5-15(30)7-25-35)12(2)20(26(14(4)29)8-17(32)10-28)13(3)19(11)22(34)24-6-16(31)9-27/h15-17,27-28,30-32H,5-10H2,1-4H3,(H,23,33)(H,24,34).
What are the key properties of 5-[acetyl(2,3-dihydroxypropyl)amino]-3-N-(2,3-dihydroxypropyl)-1-N-(2-hydroxy-3-nitrosopropyl)-2,4,6-trimethylbenzene-1,3-dicarboxamide?
5-[acetyl(2,3-dihydroxypropyl)amino]-3-N-(2,3-dihydroxypropyl)-1-N-(2-hydroxy-3-nitrosopropyl)-2,4,6-trimethylbenzene-1,3-dicarboxamide has a molecular weight of 498.53 g/mol, XLogP of -1.74, 13 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[acetyl(2,3-dihydroxypropyl)amino]-3-N-(2,3-dihydroxypropyl)-1-N-(2-hydroxy-3-nitrosopropyl)-2,4,6-trimethylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 166894242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).