trans-(3R,5R)-3,4,5-trihydroxy-1-[[4-[2-[(5-methyl-2-phenyltriazole-4-carbonyl)amino]phenyl]phenyl]methoxy]cyclohexane-1-carboxylic acid

C30H30N4O7 — CID 11157215

IUPACtrans-(3R,5R)-3,4,5-trihydroxy-1-[[4-[2-[(5-methyl-2-phenyltriazole-4-carbonyl)amino]phenyl]phenyl]methoxy]cyclohexane-1-carboxylic acid
SMILESCc1nn(-c2ccccc2)nc1C(=O)Nc1ccccc1-c1ccc(COC2(C(=O)O)C[C@@H](O)C(O)[C@H](O)C2)cc1
InChIInChI=1S/C30H30N4O7/c1-18-26(33-34(32-18)21-7-3-2-4-8-21)28(38)31-23-10-6-5-9-22(23)20-13-11-19(12-14-20)17-41-30(29(39)40)15-24(35)27(37)25(36)16-30/h2-14,24-25,27,35-37H,15-17H2,1H3,(H,31,38)(H,39,40)/t24-,25-,27?,30?/m1/s1
InChIKeyUCFJFGYAJMQBKK-OYADDWCJSA-N
MW558.59 g/mol
LogP2.71
Rot. Bonds8

About trans-(3R,5R)-3,4,5-trihydroxy-1-[[4-[2-[(5-methyl-2-phenyltriazole-4-carbonyl)amino]phenyl]phenyl]methoxy]cyclohexane-1-carboxylic acid

trans-(3R,5R)-3,4,5-trihydroxy-1-[[4-[2-[(5-methyl-2-phenyltriazole-4-carbonyl)amino]phenyl]phenyl]methoxy]cyclohexane-1-carboxylic acid (PubChem CID 11157215) has the molecular formula C30H30N4O7 and a molecular weight of 558.59 g/mol. Its IUPAC name is trans-(3R,5R)-3,4,5-trihydroxy-1-[[4-[2-[(5-methyl-2-phenyltriazole-4-carbonyl)amino]phenyl]phenyl]methoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(3R,5R)-3,4,5-trihydroxy-1-[[4-[2-[(5-methyl-2-phenyltriazole-4-carbonyl)amino]phenyl]phenyl]methoxy]cyclohexane-1-carboxylic acid
PubChem CID11157215
Molecular FormulaC30H30N4O7
Molecular Weight558.59 g/mol
Exact Mass558.21
IUPAC Nametrans-(3R,5R)-3,4,5-trihydroxy-1-[[4-[2-[(5-methyl-2-phenyltriazole-4-carbonyl)amino]phenyl]phenyl]methoxy]cyclohexane-1-carboxylic acid
SMILESCc1nn(-c2ccccc2)nc1C(=O)Nc1ccccc1-c1ccc(COC2(C(=O)O)C[C@@H](O)C(O)[C@H](O)C2)cc1
InChIInChI=1S/C30H30N4O7/c1-18-26(33-34(32-18)21-7-3-2-4-8-21)28(38)31-23-10-6-5-9-22(23)20-13-11-19(12-14-20)17-41-30(29(39)40)15-24(35)27(37)25(36)16-30/h2-14,24-25,27,35-37H,15-17H2,1H3,(H,31,38)(H,39,40)/t24-,25-,27?,30?/m1/s1
InChIKeyUCFJFGYAJMQBKK-OYADDWCJSA-N
XLogP2.71
TPSA167.03 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.59
LogP ≤ 52.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of trans-(3R,5R)-3,4,5-trihydroxy-1-[[4-[2-[(5-methyl-2-phenyltriazole-4-carbonyl)amino]phenyl]phenyl]methoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(3R,5R)-3,4,5-trihydroxy-1-[[4-[2-[(5-methyl-2-phenyltriazole-4-carbonyl)amino]phenyl]phenyl]methoxy]cyclohexane-1-carboxylic acid (CID 11157215) is trans-(3R,5R)-3,4,5-trihydroxy-1-[[4-[2-[(5-methyl-2-phenyltriazole-4-carbonyl)amino]phenyl]phenyl]methoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(3R,5R)-3,4,5-trihydroxy-1-[[4-[2-[(5-methyl-2-phenyltriazole-4-carbonyl)amino]phenyl]phenyl]methoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(3R,5R)-3,4,5-trihydroxy-1-[[4-[2-[(5-methyl-2-phenyltriazole-4-carbonyl)amino]phenyl]phenyl]methoxy]cyclohexane-1-carboxylic acid is Cc1nn(-c2ccccc2)nc1C(=O)Nc1ccccc1-c1ccc(COC2(C(=O)O)C[C@@H](O)C(O)[C@H](O)C2)cc1.
What is the InChIKey of trans-(3R,5R)-3,4,5-trihydroxy-1-[[4-[2-[(5-methyl-2-phenyltriazole-4-carbonyl)amino]phenyl]phenyl]methoxy]cyclohexane-1-carboxylic acid?
The InChIKey is UCFJFGYAJMQBKK-OYADDWCJSA-N. The full InChI is InChI=1S/C30H30N4O7/c1-18-26(33-34(32-18)21-7-3-2-4-8-21)28(38)31-23-10-6-5-9-22(23)20-13-11-19(12-14-20)17-41-30(29(39)40)15-24(35)27(37)25(36)16-30/h2-14,24-25,27,35-37H,15-17H2,1H3,(H,31,38)(H,39,40)/t24-,25-,27?,30?/m1/s1.
What are the key properties of trans-(3R,5R)-3,4,5-trihydroxy-1-[[4-[2-[(5-methyl-2-phenyltriazole-4-carbonyl)amino]phenyl]phenyl]methoxy]cyclohexane-1-carboxylic acid?
trans-(3R,5R)-3,4,5-trihydroxy-1-[[4-[2-[(5-methyl-2-phenyltriazole-4-carbonyl)amino]phenyl]phenyl]methoxy]cyclohexane-1-carboxylic acid has a molecular weight of 558.59 g/mol, XLogP of 2.71, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3R,5R)-3,4,5-trihydroxy-1-[[4-[2-[(5-methyl-2-phenyltriazole-4-carbonyl)amino]phenyl]phenyl]methoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 11157215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).