4-[4-cyano-2-[[(1'R,4S)-6-[ethylamino(hydroxy)methyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid

C26H29N3O5 — CID 146303170

About 4-[4-cyano-2-[[(1'R,4S)-6-[ethylamino(hydroxy)methyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid

4-[4-cyano-2-[[(1'R,4S)-6-[ethylamino(hydroxy)methyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid (PubChem CID 146303170) has the molecular formula C26H29N3O5 and a molecular weight of 463.53 g/mol. Its IUPAC name is 4-[4-cyano-2-[[(1'R,4S)-6-[ethylamino(hydroxy)methyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid.

Molecular Properties

• Compound Name: 4-[4-cyano-2-[[(1'R,4S)-6-[ethylamino(hydroxy)methyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid
• PubChem CID: 146303170
• Molecular Formula: C26H29N3O5
• Molecular Weight: 463.53 g/mol
• Exact Mass: 463.21
• IUPAC Name: 4-[4-cyano-2-[[(1'R,4S)-6-[ethylamino(hydroxy)methyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid
• SMILES: CCNC(O)c1ccc2c(c1)[C@]1(CCO2)C[C@H]1C(=O)Nc1cc(C#N)ccc1CCCC(=O)O
• InChI: InChI=1S/C26H29N3O5/c1-2-28-24(32)18-8-9-22-19(13-18)26(10-11-34-22)14-20(26)25(33)29-21-12-16(15-27)6-7-17(21)4-3-5-23(30)31/h6-9,12-13,20,24,28,32H,2-5,10-11,14H2,1H3,(H,29,33)(H,30,31)/t20-,24?,26-/m0/s1
• InChIKey: XUDICKSROLJJIW-JIFYIFHXSA-N
• XLogP: 3.24
• TPSA: 131.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.53
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-cyano-2-[[(1'R,4S)-6-[ethylamino(hydroxy)methyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid?

The IUPAC name of 4-[4-cyano-2-[[(1'R,4S)-6-[ethylamino(hydroxy)methyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid (CID 146303170) is 4-[4-cyano-2-[[(1'R,4S)-6-[ethylamino(hydroxy)methyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid.

What is the SMILES notation for 4-[4-cyano-2-[[(1'R,4S)-6-[ethylamino(hydroxy)methyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid?

The canonical SMILES for 4-[4-cyano-2-[[(1'R,4S)-6-[ethylamino(hydroxy)methyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid is CCNC(O)c1ccc2c(c1)[C@]1(CCO2)C[C@H]1C(=O)Nc1cc(C#N)ccc1CCCC(=O)O.

What is the InChIKey of 4-[4-cyano-2-[[(1'R,4S)-6-[ethylamino(hydroxy)methyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid?

The InChIKey is XUDICKSROLJJIW-JIFYIFHXSA-N. The full InChI is InChI=1S/C26H29N3O5/c1-2-28-24(32)18-8-9-22-19(13-18)26(10-11-34-22)14-20(26)25(33)29-21-12-16(15-27)6-7-17(21)4-3-5-23(30)31/h6-9,12-13,20,24,28,32H,2-5,10-11,14H2,1H3,(H,29,33)(H,30,31)/t20-,24?,26-/m0/s1.

What are the key properties of 4-[4-cyano-2-[[(1'R,4S)-6-[ethylamino(hydroxy)methyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid?

4-[4-cyano-2-[[(1'R,4S)-6-[ethylamino(hydroxy)methyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid has a molecular weight of 463.53 g/mol, XLogP of 3.24, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-cyano-2-[[(1'R,4S)-6-[ethylamino(hydroxy)methyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid is sourced from PubChem (CID 146303170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).