1-N,3-N,5-N-tris[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzene-1,3,5-tricarboxamide

C21H33N3O12 — CID 10768267

IUPAC1-N,3-N,5-N-tris[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzene-1,3,5-tricarboxamide
SMILESO=C(NC(CO)(CO)CO)c1cc(C(=O)NC(CO)(CO)CO)cc(C(=O)NC(CO)(CO)CO)c1
InChIInChI=1S/C21H33N3O12/c25-4-19(5-26,6-27)22-16(34)13-1-14(17(35)23-20(7-28,8-29)9-30)3-15(2-13)18(36)24-21(10-31,11-32)12-33/h1-3,25-33H,4-12H2,(H,22,34)(H,23,35)(H,24,36)
InChIKeyWFZWVVPFQOTRBK-UHFFFAOYSA-N
MW519.50 g/mol
LogP-5.98
Rot. Bonds15

About 1-N,3-N,5-N-tris[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzene-1,3,5-tricarboxamide

1-N,3-N,5-N-tris[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzene-1,3,5-tricarboxamide (PubChem CID 10768267) has the molecular formula C21H33N3O12 and a molecular weight of 519.50 g/mol. Its IUPAC name is 1-N,3-N,5-N-tris[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzene-1,3,5-tricarboxamide.

Molecular Properties

Compound Name1-N,3-N,5-N-tris[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzene-1,3,5-tricarboxamide
PubChem CID10768267
Molecular FormulaC21H33N3O12
Molecular Weight519.50 g/mol
Exact Mass519.21
IUPAC Name1-N,3-N,5-N-tris[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzene-1,3,5-tricarboxamide
SMILESO=C(NC(CO)(CO)CO)c1cc(C(=O)NC(CO)(CO)CO)cc(C(=O)NC(CO)(CO)CO)c1
InChIInChI=1S/C21H33N3O12/c25-4-19(5-26,6-27)22-16(34)13-1-14(17(35)23-20(7-28,8-29)9-30)3-15(2-13)18(36)24-21(10-31,11-32)12-33/h1-3,25-33H,4-12H2,(H,22,34)(H,23,35)(H,24,36)
InChIKeyWFZWVVPFQOTRBK-UHFFFAOYSA-N
XLogP-5.98
TPSA269.37 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500519.50
LogP ≤ 5-5.98
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

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Related Compounds

3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-5-nitrobenzoic acid
CID 22749357
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3,5-dimethoxy-4-methylbenzamide
CID 107847342
3-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-fluorobenzamide
CID 114008312
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-methylfuran-3-carboxamide
CID 107845649
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-hydroxy-3-methylbenzamide
CID 114008304
3-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-nitrobenzamide
CID 107845619
3-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-ethoxybenzamide
CID 107843413
3-bromo-5-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzamide
CID 104630033
3-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methylbenzamide
CID 104629940
3-bromo-N-[3-(hydroxymethyl)pentan-3-yl]-5-methylbenzamide
CID 104852638
4-(carbamoylamino)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzamide
CID 107846638
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,4,6-trifluorobenzamide
CID 107845997

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N,5-N-tris[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzene-1,3,5-tricarboxamide?
The IUPAC name of 1-N,3-N,5-N-tris[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzene-1,3,5-tricarboxamide (CID 10768267) is 1-N,3-N,5-N-tris[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzene-1,3,5-tricarboxamide.
What is the SMILES notation for 1-N,3-N,5-N-tris[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzene-1,3,5-tricarboxamide?
The canonical SMILES for 1-N,3-N,5-N-tris[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzene-1,3,5-tricarboxamide is O=C(NC(CO)(CO)CO)c1cc(C(=O)NC(CO)(CO)CO)cc(C(=O)NC(CO)(CO)CO)c1.
What is the InChIKey of 1-N,3-N,5-N-tris[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzene-1,3,5-tricarboxamide?
The InChIKey is WFZWVVPFQOTRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O12/c25-4-19(5-26,6-27)22-16(34)13-1-14(17(35)23-20(7-28,8-29)9-30)3-15(2-13)18(36)24-21(10-31,11-32)12-33/h1-3,25-33H,4-12H2,(H,22,34)(H,23,35)(H,24,36).
What are the key properties of 1-N,3-N,5-N-tris[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzene-1,3,5-tricarboxamide?
1-N,3-N,5-N-tris[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzene-1,3,5-tricarboxamide has a molecular weight of 519.50 g/mol, XLogP of -5.98, 15 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N,5-N-tris[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzene-1,3,5-tricarboxamide is sourced from PubChem (CID 10768267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).