4-[2-cyano-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[(2S)-3-methylbutan-2-yl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid

C30H41N3O6 — CID 163396198

About 4-[2-cyano-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[(2S)-3-methylbutan-2-yl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid

4-[2-cyano-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[(2S)-3-methylbutan-2-yl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 163396198) has the molecular formula C30H41N3O6 and a molecular weight of 539.67 g/mol. Its IUPAC name is 4-[2-cyano-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[(2S)-3-methylbutan-2-yl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-cyano-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[(2S)-3-methylbutan-2-yl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
• PubChem CID: 163396198
• Molecular Formula: C30H41N3O6
• Molecular Weight: 539.67 g/mol
• Exact Mass: 539.30
• IUPAC Name: 4-[2-cyano-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[(2S)-3-methylbutan-2-yl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
• SMILES: COc1cc(C#N)c(OC2CCC(C)(C(=O)O)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)N[C@@H](C)C(C)C
• InChI: InChI=1S/C30H41N3O6/c1-16(2)17(3)32-28(35)25-18-6-7-19(12-18)26(25)33-27(34)22-14-23(20(15-31)13-24(22)38-5)39-21-8-10-30(4,11-9-21)29(36)37/h13-14,16-19,21,25-26H,6-12H2,1-5H3,(H,32,35)(H,33,34)(H,36,37)/t17-,18+,19-,21?,25-,26+,30?/m0/s1
• InChIKey: VOQHJSWYEDCIED-BMXWRFFVSA-N
• XLogP: 4.28
• TPSA: 137.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.67
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyano-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[(2S)-3-methylbutan-2-yl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid?

The IUPAC name of 4-[2-cyano-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[(2S)-3-methylbutan-2-yl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid (CID 163396198) is 4-[2-cyano-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[(2S)-3-methylbutan-2-yl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[2-cyano-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[(2S)-3-methylbutan-2-yl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[2-cyano-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[(2S)-3-methylbutan-2-yl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid is COc1cc(C#N)c(OC2CCC(C)(C(=O)O)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)N[C@@H](C)C(C)C.

What is the InChIKey of 4-[2-cyano-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[(2S)-3-methylbutan-2-yl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid?

The InChIKey is VOQHJSWYEDCIED-BMXWRFFVSA-N. The full InChI is InChI=1S/C30H41N3O6/c1-16(2)17(3)32-28(35)25-18-6-7-19(12-18)26(25)33-27(34)22-14-23(20(15-31)13-24(22)38-5)39-21-8-10-30(4,11-9-21)29(36)37/h13-14,16-19,21,25-26H,6-12H2,1-5H3,(H,32,35)(H,33,34)(H,36,37)/t17-,18+,19-,21?,25-,26+,30?/m0/s1.

What are the key properties of 4-[2-cyano-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[(2S)-3-methylbutan-2-yl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid?

4-[2-cyano-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[(2S)-3-methylbutan-2-yl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 539.67 g/mol, XLogP of 4.28, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-cyano-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[(2S)-3-methylbutan-2-yl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 163396198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).