4-[4-cyano-2-[[(4R)-6-[(4-hydroxycyclohexyl)carbamoyl]-3'-methylspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid

C31H35N3O6 — CID 139426880

About 4-[4-cyano-2-[[(4R)-6-[(4-hydroxycyclohexyl)carbamoyl]-3'-methylspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid

4-[4-cyano-2-[[(4R)-6-[(4-hydroxycyclohexyl)carbamoyl]-3'-methylspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid (PubChem CID 139426880) has the molecular formula C31H35N3O6 and a molecular weight of 545.64 g/mol. Its IUPAC name is 4-[4-cyano-2-[[(4R)-6-[(4-hydroxycyclohexyl)carbamoyl]-3'-methylspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid.

Molecular Properties

• Compound Name: 4-[4-cyano-2-[[(4R)-6-[(4-hydroxycyclohexyl)carbamoyl]-3'-methylspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid
• PubChem CID: 139426880
• Molecular Formula: C31H35N3O6
• Molecular Weight: 545.64 g/mol
• Exact Mass: 545.25
• IUPAC Name: 4-[4-cyano-2-[[(4R)-6-[(4-hydroxycyclohexyl)carbamoyl]-3'-methylspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid
• SMILES: CC1C(C(=O)Nc2cc(C#N)ccc2CCCC(=O)O)[C@@]12CCOc1ccc(C(=O)NC3CCC(O)CC3)cc12
• InChI: InChI=1S/C31H35N3O6/c1-18-28(30(39)34-25-15-19(17-32)5-6-20(25)3-2-4-27(36)37)31(18)13-14-40-26-12-7-21(16-24(26)31)29(38)33-22-8-10-23(35)11-9-22/h5-7,12,15-16,18,22-23,28,35H,2-4,8-11,13-14H2,1H3,(H,33,38)(H,34,39)(H,36,37)/t18?,22?,23?,28?,31-/m0/s1
• InChIKey: RVIFJIFCZGCDCJ-LYKCPVJKSA-N
• XLogP: 3.92
• TPSA: 148.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.64
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-cyano-2-[[(4R)-6-[(4-hydroxycyclohexyl)carbamoyl]-3'-methylspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid?

The IUPAC name of 4-[4-cyano-2-[[(4R)-6-[(4-hydroxycyclohexyl)carbamoyl]-3'-methylspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid (CID 139426880) is 4-[4-cyano-2-[[(4R)-6-[(4-hydroxycyclohexyl)carbamoyl]-3'-methylspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid.

What is the SMILES notation for 4-[4-cyano-2-[[(4R)-6-[(4-hydroxycyclohexyl)carbamoyl]-3'-methylspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid?

The canonical SMILES for 4-[4-cyano-2-[[(4R)-6-[(4-hydroxycyclohexyl)carbamoyl]-3'-methylspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid is CC1C(C(=O)Nc2cc(C#N)ccc2CCCC(=O)O)[C@@]12CCOc1ccc(C(=O)NC3CCC(O)CC3)cc12.

What is the InChIKey of 4-[4-cyano-2-[[(4R)-6-[(4-hydroxycyclohexyl)carbamoyl]-3'-methylspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid?

The InChIKey is RVIFJIFCZGCDCJ-LYKCPVJKSA-N. The full InChI is InChI=1S/C31H35N3O6/c1-18-28(30(39)34-25-15-19(17-32)5-6-20(25)3-2-4-27(36)37)31(18)13-14-40-26-12-7-21(16-24(26)31)29(38)33-22-8-10-23(35)11-9-22/h5-7,12,15-16,18,22-23,28,35H,2-4,8-11,13-14H2,1H3,(H,33,38)(H,34,39)(H,36,37)/t18?,22?,23?,28?,31-/m0/s1.

What are the key properties of 4-[4-cyano-2-[[(4R)-6-[(4-hydroxycyclohexyl)carbamoyl]-3'-methylspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid?

4-[4-cyano-2-[[(4R)-6-[(4-hydroxycyclohexyl)carbamoyl]-3'-methylspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid has a molecular weight of 545.64 g/mol, XLogP of 3.92, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-cyano-2-[[(4R)-6-[(4-hydroxycyclohexyl)carbamoyl]-3'-methylspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid is sourced from PubChem (CID 139426880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).