3-[[(1S,2R,4R,6R)-2,6-dihydroxy-2-methyl-4-phenylcyclononyl]methylcarbamoyl]benzoic acid

C25H31NO5 — CID 129457945

IUPAC3-[[(1S,2R,4R,6R)-2,6-dihydroxy-2-methyl-4-phenylcyclononyl]methylcarbamoyl]benzoic acid
SMILESC[C@@]1(O)C[C@H](c2ccccc2)C[C@H](O)CCC[C@H]1CNC(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C25H31NO5/c1-25(31)15-20(17-7-3-2-4-8-17)14-22(27)12-6-11-21(25)16-26-23(28)18-9-5-10-19(13-18)24(29)30/h2-5,7-10,13,20-22,27,31H,6,11-12,14-16H2,1H3,(H,26,28)(H,29,30)/t20-,21+,22-,25-/m1/s1
InChIKeyRKISPMOEFOYNGY-WTEVXDJOSA-N
MW425.53 g/mol
LogP3.59
Rot. Bonds5

About 3-[[(1S,2R,4R,6R)-2,6-dihydroxy-2-methyl-4-phenylcyclononyl]methylcarbamoyl]benzoic acid

3-[[(1S,2R,4R,6R)-2,6-dihydroxy-2-methyl-4-phenylcyclononyl]methylcarbamoyl]benzoic acid (PubChem CID 129457945) has the molecular formula C25H31NO5 and a molecular weight of 425.53 g/mol. Its IUPAC name is 3-[[(1S,2R,4R,6R)-2,6-dihydroxy-2-methyl-4-phenylcyclononyl]methylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[(1S,2R,4R,6R)-2,6-dihydroxy-2-methyl-4-phenylcyclononyl]methylcarbamoyl]benzoic acid
PubChem CID129457945
Molecular FormulaC25H31NO5
Molecular Weight425.53 g/mol
Exact Mass425.22
IUPAC Name3-[[(1S,2R,4R,6R)-2,6-dihydroxy-2-methyl-4-phenylcyclononyl]methylcarbamoyl]benzoic acid
SMILESC[C@@]1(O)C[C@H](c2ccccc2)C[C@H](O)CCC[C@H]1CNC(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C25H31NO5/c1-25(31)15-20(17-7-3-2-4-8-17)14-22(27)12-6-11-21(25)16-26-23(28)18-9-5-10-19(13-18)24(29)30/h2-5,7-10,13,20-22,27,31H,6,11-12,14-16H2,1H3,(H,26,28)(H,29,30)/t20-,21+,22-,25-/m1/s1
InChIKeyRKISPMOEFOYNGY-WTEVXDJOSA-N
XLogP3.59
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 3-[[(1S,2R,4R,6R)-2,6-dihydroxy-2-methyl-4-phenylcyclononyl]methylcarbamoyl]benzoic acid with MolForge

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Related Compounds

5-[[(1R,2S,4S,6R)-2,6-dihydroxy-2-methyl-4-phenylcyclononyl]methylamino]-5-oxopentanoic acid
CID 110157075
3-[(2,2,3,3-tetramethylcyclopropyl)methylcarbamoyl]benzoic acid
CID 79356881
3-N-ethyl-1-N-[(3-hydroxycyclohexyl)methyl]-3-N-methylbenzene-1,3-dicarboxamide
CID 111460252
N-[[2,3-dichloro-2-(dimethylamino)cyclohexyl]methyl]benzamide
CID 155630784
N-[(2,2-dimethylcyclopentyl)methyl]-9,10-dihydrophenanthrene-2-carboxamide
CID 21361588
N-[(3-hydroxycyclohexyl)methyl]naphthalene-2-carboxamide
CID 103690977
3-(chloromethyl)-N-[(3-hydroxycyclohexyl)methyl]benzamide
CID 106127994
3-(2,2-dimethylcyclopropyl)benzoic acid
CID 68730456
4-tert-butyl-N-[(3-hydroxycyclohexyl)methyl]benzamide
CID 103691136
3-[(2,2-dimethylcyclopentyl)carbamoyl]benzoic acid
CID 79872488
3-(benzamidomethyl)benzoic acid;ethane
CID 90875099
3-[(2,2-dimethylcyclohexyl)carbamoyl]benzoic acid
CID 79872227

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,2R,4R,6R)-2,6-dihydroxy-2-methyl-4-phenylcyclononyl]methylcarbamoyl]benzoic acid?
The IUPAC name of 3-[[(1S,2R,4R,6R)-2,6-dihydroxy-2-methyl-4-phenylcyclononyl]methylcarbamoyl]benzoic acid (CID 129457945) is 3-[[(1S,2R,4R,6R)-2,6-dihydroxy-2-methyl-4-phenylcyclononyl]methylcarbamoyl]benzoic acid.
What is the SMILES notation for 3-[[(1S,2R,4R,6R)-2,6-dihydroxy-2-methyl-4-phenylcyclononyl]methylcarbamoyl]benzoic acid?
The canonical SMILES for 3-[[(1S,2R,4R,6R)-2,6-dihydroxy-2-methyl-4-phenylcyclononyl]methylcarbamoyl]benzoic acid is C[C@@]1(O)C[C@H](c2ccccc2)C[C@H](O)CCC[C@H]1CNC(=O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(1S,2R,4R,6R)-2,6-dihydroxy-2-methyl-4-phenylcyclononyl]methylcarbamoyl]benzoic acid?
The InChIKey is RKISPMOEFOYNGY-WTEVXDJOSA-N. The full InChI is InChI=1S/C25H31NO5/c1-25(31)15-20(17-7-3-2-4-8-17)14-22(27)12-6-11-21(25)16-26-23(28)18-9-5-10-19(13-18)24(29)30/h2-5,7-10,13,20-22,27,31H,6,11-12,14-16H2,1H3,(H,26,28)(H,29,30)/t20-,21+,22-,25-/m1/s1.
What are the key properties of 3-[[(1S,2R,4R,6R)-2,6-dihydroxy-2-methyl-4-phenylcyclononyl]methylcarbamoyl]benzoic acid?
3-[[(1S,2R,4R,6R)-2,6-dihydroxy-2-methyl-4-phenylcyclononyl]methylcarbamoyl]benzoic acid has a molecular weight of 425.53 g/mol, XLogP of 3.59, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,2R,4R,6R)-2,6-dihydroxy-2-methyl-4-phenylcyclononyl]methylcarbamoyl]benzoic acid is sourced from PubChem (CID 129457945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).