N-[3-[[4-benzyl-7-[[3-(2,3-dihydroxypropanoylamino)-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-2-hydroxy-5-methylphenyl]-2,3-dihydroxypropanamide

C35H47N5O8 — CID 170744226

IUPACN-[3-[[4-benzyl-7-[[3-(2,3-dihydroxypropanoylamino)-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-2-hydroxy-5-methylphenyl]-2,3-dihydroxypropanamide
SMILESCc1cc(CN2CCN(Cc3ccccc3)CCN(Cc3cc(C)cc(NC(=O)C(O)CO)c3O)CC2)c(O)c(NC(=O)C(O)CO)c1
InChIInChI=1S/C35H47N5O8/c1-23-14-26(32(45)28(16-23)36-34(47)30(43)21-41)19-39-10-8-38(18-25-6-4-3-5-7-25)9-11-40(13-12-39)20-27-15-24(2)17-29(33(27)46)37-35(48)31(44)22-42/h3-7,14-17,30-31,41-46H,8-13,18-22H2,1-2H3,(H,36,47)(H,37,48)
InChIKeyILAHVGFYPPFGHT-UHFFFAOYSA-N
MW665.79 g/mol
LogP1.12
Rot. Bonds12

About N-[3-[[4-benzyl-7-[[3-(2,3-dihydroxypropanoylamino)-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-2-hydroxy-5-methylphenyl]-2,3-dihydroxypropanamide

N-[3-[[4-benzyl-7-[[3-(2,3-dihydroxypropanoylamino)-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-2-hydroxy-5-methylphenyl]-2,3-dihydroxypropanamide (PubChem CID 170744226) has the molecular formula C35H47N5O8 and a molecular weight of 665.79 g/mol. Its IUPAC name is N-[3-[[4-benzyl-7-[[3-(2,3-dihydroxypropanoylamino)-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-2-hydroxy-5-methylphenyl]-2,3-dihydroxypropanamide.

Molecular Properties

Compound NameN-[3-[[4-benzyl-7-[[3-(2,3-dihydroxypropanoylamino)-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-2-hydroxy-5-methylphenyl]-2,3-dihydroxypropanamide
PubChem CID170744226
Molecular FormulaC35H47N5O8
Molecular Weight665.79 g/mol
Exact Mass665.34
IUPAC NameN-[3-[[4-benzyl-7-[[3-(2,3-dihydroxypropanoylamino)-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-2-hydroxy-5-methylphenyl]-2,3-dihydroxypropanamide
SMILESCc1cc(CN2CCN(Cc3ccccc3)CCN(Cc3cc(C)cc(NC(=O)C(O)CO)c3O)CC2)c(O)c(NC(=O)C(O)CO)c1
InChIInChI=1S/C35H47N5O8/c1-23-14-26(32(45)28(16-23)36-34(47)30(43)21-41)19-39-10-8-38(18-25-6-4-3-5-7-25)9-11-40(13-12-39)20-27-15-24(2)17-29(33(27)46)37-35(48)31(44)22-42/h3-7,14-17,30-31,41-46H,8-13,18-22H2,1-2H3,(H,36,47)(H,37,48)
InChIKeyILAHVGFYPPFGHT-UHFFFAOYSA-N
XLogP1.12
TPSA189.30 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500665.79
LogP ≤ 51.12
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze N-[3-[[4-benzyl-7-[[3-(2,3-dihydroxypropanoylamino)-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-2-hydroxy-5-methylphenyl]-2,3-dihydroxypropanamide with MolForge

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Related Compounds

N-[3-[[(10Z)-5-benzyl-9-[[3-(2,3-dihydroxypropanoylamino)-2-hydroxy-5-methylphenyl]methyl]-1,5,9-triazacyclododec-10-en-1-yl]methyl]-2-hydroxy-5-methylphenyl]-2,3-dihydroxypropanamide
CID 177253961
N-[3-[[1-[[3-(2,3-dihydroxypropanoylamino)-2-hydroxy-5-methylphenyl]methyl]-4-[[2-hydroxy-3-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-5-methylphenyl]methyl]-1,4,8-triazacycloundec-8-yl]methyl]-2-hydroxy-5-methylphenyl]-3-hydroxy-2-(hydroxymethyl)propanamide
CID 176756015
3-[[4-benzyl-7-[[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-N-(1,3-dihydroxypropan-2-yl)-2-hydroxy-5-methylbenzamide
CID 170744208
3-hydroxy-N-[2-hydroxy-3-[[4-[[2-hydroxy-3-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-5-methylphenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-5-methylphenyl]-2-(hydroxymethyl)propanamide
CID 170744258
1-[[3-[[4-benzyl-7-[[3-[(1,2-dihydroxyethylamino)methyl]-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazecan-1-yl]methyl]-2-hydroxyphenyl]methylamino]ethane-1,2-diol
CID 177057650
2-[[3-[[5-benzyl-9-[[3-[(1,3-dihydroxypropan-2-ylamino)methyl]-2-hydroxy-5-methylphenyl]methyl]-1,5,9-triazacyclododec-1-yl]methyl]-2-hydroxyphenyl]methylamino]propane-1,3-diol
CID 170744095
2-(aminomethyl)-6-[[1-[[3-(aminomethyl)-2-hydroxy-5-methylphenyl]methyl]-4-benzyl-1,4,8-triazacycloundec-8-yl]methyl]-4-methylphenol
CID 170744267
[[3-[[4-benzyl-7-[[2-hydroxy-5-methyl-3-(phosphonomethylcarbamoyl)phenyl]methyl]-1,4,7-triazecan-1-yl]methyl]-2-hydroxy-5-methylbenzoyl]amino]methylphosphonic acid
CID 170744291
(2R)-2-(4-benzylpiperazin-1-yl)-N-(2,4-dimethylphenyl)propanamide
CID 9275187
[3-[[7-benzyl-4-[[2-hydroxy-5-methyl-3-(1,2,3,4,5-pentahydroxypentylcarbamoyl)phenyl]methyl]-1,4,7-triazecan-1-yl]methyl]-2-hydroxy-5-methylphenyl]-oxo-(2,3,4,5,6-pentahydroxyhexyl)azanium
CID 170744276
2-(4-benzylpiperazin-1-yl)-N-(3,5-dimethylphenyl)-2-oxoacetamide
CID 44901961
2-(4-benzyl-1,4-diazepan-1-yl)-N-(3,5-dimethylphenyl)acetamide
CID 16608497

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-benzyl-7-[[3-(2,3-dihydroxypropanoylamino)-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-2-hydroxy-5-methylphenyl]-2,3-dihydroxypropanamide?
The IUPAC name of N-[3-[[4-benzyl-7-[[3-(2,3-dihydroxypropanoylamino)-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-2-hydroxy-5-methylphenyl]-2,3-dihydroxypropanamide (CID 170744226) is N-[3-[[4-benzyl-7-[[3-(2,3-dihydroxypropanoylamino)-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-2-hydroxy-5-methylphenyl]-2,3-dihydroxypropanamide.
What is the SMILES notation for N-[3-[[4-benzyl-7-[[3-(2,3-dihydroxypropanoylamino)-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-2-hydroxy-5-methylphenyl]-2,3-dihydroxypropanamide?
The canonical SMILES for N-[3-[[4-benzyl-7-[[3-(2,3-dihydroxypropanoylamino)-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-2-hydroxy-5-methylphenyl]-2,3-dihydroxypropanamide is Cc1cc(CN2CCN(Cc3ccccc3)CCN(Cc3cc(C)cc(NC(=O)C(O)CO)c3O)CC2)c(O)c(NC(=O)C(O)CO)c1.
What is the InChIKey of N-[3-[[4-benzyl-7-[[3-(2,3-dihydroxypropanoylamino)-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-2-hydroxy-5-methylphenyl]-2,3-dihydroxypropanamide?
The InChIKey is ILAHVGFYPPFGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N5O8/c1-23-14-26(32(45)28(16-23)36-34(47)30(43)21-41)19-39-10-8-38(18-25-6-4-3-5-7-25)9-11-40(13-12-39)20-27-15-24(2)17-29(33(27)46)37-35(48)31(44)22-42/h3-7,14-17,30-31,41-46H,8-13,18-22H2,1-2H3,(H,36,47)(H,37,48).
What are the key properties of N-[3-[[4-benzyl-7-[[3-(2,3-dihydroxypropanoylamino)-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-2-hydroxy-5-methylphenyl]-2,3-dihydroxypropanamide?
N-[3-[[4-benzyl-7-[[3-(2,3-dihydroxypropanoylamino)-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-2-hydroxy-5-methylphenyl]-2,3-dihydroxypropanamide has a molecular weight of 665.79 g/mol, XLogP of 1.12, 12 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-benzyl-7-[[3-(2,3-dihydroxypropanoylamino)-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-2-hydroxy-5-methylphenyl]-2,3-dihydroxypropanamide is sourced from PubChem (CID 170744226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).