4-[4-[[4-[(3,6-dihydroxy-2-methyloxan-4-yl)carbamoyl]phenyl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide

C34H39N5O7 — CID 137053083

IUPAC4-[4-[[4-[(3,6-dihydroxy-2-methyloxan-4-yl)carbamoyl]phenyl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide
SMILESCCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(Cc2ccc(C(=O)NC3CC(O)OC(C)C3O)cc2)cc1
InChIInChI=1S/C34H39N5O7/c1-5-35-34(45)32-38-37-31(25-15-24(18(2)3)27(40)17-28(25)41)39(32)23-12-8-21(9-13-23)14-20-6-10-22(11-7-20)33(44)36-26-16-29(42)46-19(4)30(26)43/h6-13,15,17-19,26,29-30,40-43H,5,14,16H2,1-4H3,(H,35,45)(H,36,44)
InChIKeyLUCPWUKALUEFFT-UHFFFAOYSA-N
MW629.71 g/mol
LogP3.40
Rot. Bonds9

About 4-[4-[[4-[(3,6-dihydroxy-2-methyloxan-4-yl)carbamoyl]phenyl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide

4-[4-[[4-[(3,6-dihydroxy-2-methyloxan-4-yl)carbamoyl]phenyl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide (PubChem CID 137053083) has the molecular formula C34H39N5O7 and a molecular weight of 629.71 g/mol. Its IUPAC name is 4-[4-[[4-[(3,6-dihydroxy-2-methyloxan-4-yl)carbamoyl]phenyl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name4-[4-[[4-[(3,6-dihydroxy-2-methyloxan-4-yl)carbamoyl]phenyl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide
PubChem CID137053083
Molecular FormulaC34H39N5O7
Molecular Weight629.71 g/mol
Exact Mass629.28
IUPAC Name4-[4-[[4-[(3,6-dihydroxy-2-methyloxan-4-yl)carbamoyl]phenyl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide
SMILESCCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(Cc2ccc(C(=O)NC3CC(O)OC(C)C3O)cc2)cc1
InChIInChI=1S/C34H39N5O7/c1-5-35-34(45)32-38-37-31(25-15-24(18(2)3)27(40)17-28(25)41)39(32)23-12-8-21(9-13-23)14-20-6-10-22(11-7-20)33(44)36-26-16-29(42)46-19(4)30(26)43/h6-13,15,17-19,26,29-30,40-43H,5,14,16H2,1-4H3,(H,35,45)(H,36,44)
InChIKeyLUCPWUKALUEFFT-UHFFFAOYSA-N
XLogP3.40
TPSA179.06 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.71
LogP ≤ 53.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 4-[4-[[4-[(3,6-dihydroxy-2-methyloxan-4-yl)carbamoyl]phenyl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide with MolForge

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Related Compounds

3-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]-methylamino]propyl formate
CID 144807686
[1-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]benzoyl]piperidin-4-yl] N-ethylcarbamate
CID 140674341
4-[4-[4-[2-[(2S,3R,5S)-2,3-dihydroxy-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]ethylcarbamoyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide
CID 136969877
N-ethyl-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,2,4-triazole-3-carboxamide
CID 135924280
[1-[1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-4-carbonyl]piperidin-4-yl]methyl carbamate
CID 136987089
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-[2-(4-ethylpiperazin-1-yl)ethyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide
CID 135924338
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(4-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide;ethane
CID 176552418
N-ethyl-5-(5-ethyl-2-hydroxyphenyl)-4-(4-methylphenyl)-1,2,4-triazole-3-carboxamide
CID 176679832
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(2,2,3,3,3-pentafluoropropyl)-4-[4-(piperidin-1-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide
CID 170547981
4-[4-[1-[3-amino-5-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidin-1-yl]-5-oxopentanoyl]piperidin-4-yl]oxyphenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide;4-[4-[[4-[(3S)-3-amino-4-[[(2S)-1-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide;4-[4-[[4-[(3S)-3-amino-4-[[(2R)-1-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide
CID 165003958
5-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidin-1-yl]-N-[3-hydroxy-2-methyl-6-[[(3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]pyrazine-2-carboxamide
CID 136625924
1-[[4-[3-(ethylcarbamoyl)-5-[2-hydroxy-4-(3-methylbutoxy)-5-propan-2-ylphenyl]-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-4-carboxylic acid
CID 137125571

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[(3,6-dihydroxy-2-methyloxan-4-yl)carbamoyl]phenyl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of 4-[4-[[4-[(3,6-dihydroxy-2-methyloxan-4-yl)carbamoyl]phenyl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide (CID 137053083) is 4-[4-[[4-[(3,6-dihydroxy-2-methyloxan-4-yl)carbamoyl]phenyl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 4-[4-[[4-[(3,6-dihydroxy-2-methyloxan-4-yl)carbamoyl]phenyl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 4-[4-[[4-[(3,6-dihydroxy-2-methyloxan-4-yl)carbamoyl]phenyl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide is CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(Cc2ccc(C(=O)NC3CC(O)OC(C)C3O)cc2)cc1.
What is the InChIKey of 4-[4-[[4-[(3,6-dihydroxy-2-methyloxan-4-yl)carbamoyl]phenyl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide?
The InChIKey is LUCPWUKALUEFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5O7/c1-5-35-34(45)32-38-37-31(25-15-24(18(2)3)27(40)17-28(25)41)39(32)23-12-8-21(9-13-23)14-20-6-10-22(11-7-20)33(44)36-26-16-29(42)46-19(4)30(26)43/h6-13,15,17-19,26,29-30,40-43H,5,14,16H2,1-4H3,(H,35,45)(H,36,44).
What are the key properties of 4-[4-[[4-[(3,6-dihydroxy-2-methyloxan-4-yl)carbamoyl]phenyl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide?
4-[4-[[4-[(3,6-dihydroxy-2-methyloxan-4-yl)carbamoyl]phenyl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide has a molecular weight of 629.71 g/mol, XLogP of 3.40, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-[(3,6-dihydroxy-2-methyloxan-4-yl)carbamoyl]phenyl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 137053083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).