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

C38H51N5O8 — CID 177253961

IUPACN-[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
SMILESCc1cc(CN2/C=C\CN(Cc3cc(C)cc(NC(=O)C(O)CO)c3O)CCCN(Cc3ccccc3)CCC2)c(O)c(NC(=O)C(O)CO)c1
InChIInChI=1S/C38H51N5O8/c1-26-17-29(35(48)31(19-26)39-37(50)33(46)24-44)22-42-13-6-11-41(21-28-9-4-3-5-10-28)12-7-14-43(16-8-15-42)23-30-18-27(2)20-32(36(30)49)40-38(51)34(47)25-45/h3-5,8-10,15,17-20,33-34,44-49H,6-7,11-14,16,21-25H2,1-2H3,(H,39,50)(H,40,51)/b15-8-
InChIKeyYOSQNWBKGPFMNL-NVNXTCNLSA-N
MW705.85 g/mol
LogP2.41
Rot. Bonds12

About 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

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 (PubChem CID 177253961) has the molecular formula C38H51N5O8 and a molecular weight of 705.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID177253961
Molecular FormulaC38H51N5O8
Molecular Weight705.85 g/mol
Exact Mass705.37
IUPAC NameN-[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
SMILESCc1cc(CN2/C=C\CN(Cc3cc(C)cc(NC(=O)C(O)CO)c3O)CCCN(Cc3ccccc3)CCC2)c(O)c(NC(=O)C(O)CO)c1
InChIInChI=1S/C38H51N5O8/c1-26-17-29(35(48)31(19-26)39-37(50)33(46)24-44)22-42-13-6-11-41(21-28-9-4-3-5-10-28)12-7-14-43(16-8-15-42)23-30-18-27(2)20-32(36(30)49)40-38(51)34(47)25-45/h3-5,8-10,15,17-20,33-34,44-49H,6-7,11-14,16,21-25H2,1-2H3,(H,39,50)(H,40,51)/b15-8-
InChIKeyYOSQNWBKGPFMNL-NVNXTCNLSA-N
XLogP2.41
TPSA189.30 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500705.85
LogP ≤ 52.41
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-[[(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 with MolForge

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Related Compounds

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
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
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-[[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
[[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
[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-benzyl-1,4-diazepan-1-yl)-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 55505861
2-(4-benzyl-1,4-diazepan-1-yl)-N-(3,5-dimethylphenyl)acetamide
CID 16608497
(2R)-2-(4-benzylpiperazin-1-yl)-N-(2,4-dimethylphenyl)propanamide
CID 9275187

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(CN2/C=C\CN(Cc3cc(C)cc(NC(=O)C(O)CO)c3O)CCCN(Cc3ccccc3)CCC2)c(O)c(NC(=O)C(O)CO)c1.
What is the InChIKey of 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?
The InChIKey is YOSQNWBKGPFMNL-NVNXTCNLSA-N. The full InChI is InChI=1S/C38H51N5O8/c1-26-17-29(35(48)31(19-26)39-37(50)33(46)24-44)22-42-13-6-11-41(21-28-9-4-3-5-10-28)12-7-14-43(16-8-15-42)23-30-18-27(2)20-32(36(30)49)40-38(51)34(47)25-45/h3-5,8-10,15,17-20,33-34,44-49H,6-7,11-14,16,21-25H2,1-2H3,(H,39,50)(H,40,51)/b15-8-.
What are the key properties of 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?
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 has a molecular weight of 705.85 g/mol, XLogP of 2.41, 12 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177253961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).