4-[4-cyano-2-[[[(1'R,3S)-1,1-dimethyl-5-(methylcarbamoyl)spiro[2H-indene-3,2'-cyclopropane]-1'-yl]-hydroxymethyl]amino]phenyl]butanoic acid

C27H31N3O4 — CID 139426890

About 4-[4-cyano-2-[[[(1'R,3S)-1,1-dimethyl-5-(methylcarbamoyl)spiro[2H-indene-3,2'-cyclopropane]-1'-yl]-hydroxymethyl]amino]phenyl]butanoic acid

4-[4-cyano-2-[[[(1'R,3S)-1,1-dimethyl-5-(methylcarbamoyl)spiro[2H-indene-3,2'-cyclopropane]-1'-yl]-hydroxymethyl]amino]phenyl]butanoic acid (PubChem CID 139426890) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is 4-[4-cyano-2-[[[(1'R,3S)-1,1-dimethyl-5-(methylcarbamoyl)spiro[2H-indene-3,2'-cyclopropane]-1'-yl]-hydroxymethyl]amino]phenyl]butanoic acid.

Molecular Properties

• Compound Name: 4-[4-cyano-2-[[[(1'R,3S)-1,1-dimethyl-5-(methylcarbamoyl)spiro[2H-indene-3,2'-cyclopropane]-1'-yl]-hydroxymethyl]amino]phenyl]butanoic acid
• PubChem CID: 139426890
• Molecular Formula: C27H31N3O4
• Molecular Weight: 461.56 g/mol
• Exact Mass: 461.23
• IUPAC Name: 4-[4-cyano-2-[[[(1'R,3S)-1,1-dimethyl-5-(methylcarbamoyl)spiro[2H-indene-3,2'-cyclopropane]-1'-yl]-hydroxymethyl]amino]phenyl]butanoic acid
• SMILES: CNC(=O)c1ccc2c(c1)[C@@]1(C[C@H]1C(O)Nc1cc(C#N)ccc1CCCC(=O)O)CC2(C)C
• InChI: InChI=1S/C27H31N3O4/c1-26(2)15-27(20-12-18(24(33)29-3)9-10-19(20)26)13-21(27)25(34)30-22-11-16(14-28)7-8-17(22)5-4-6-23(31)32/h7-12,21,25,30,34H,4-6,13,15H2,1-3H3,(H,29,33)(H,31,32)/t21-,25?,27+/m0/s1
• InChIKey: MIBRMDSAYMDYJB-LONJXPFUSA-N
• XLogP: 3.69
• TPSA: 122.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.56
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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,3S)-1,1-dimethyl-5-(methylcarbamoyl)spiro[2H-indene-3,2'-cyclopropane]-1'-yl]-hydroxymethyl]amino]phenyl]butanoic acid?

The IUPAC name of 4-[4-cyano-2-[[[(1'R,3S)-1,1-dimethyl-5-(methylcarbamoyl)spiro[2H-indene-3,2'-cyclopropane]-1'-yl]-hydroxymethyl]amino]phenyl]butanoic acid (CID 139426890) is 4-[4-cyano-2-[[[(1'R,3S)-1,1-dimethyl-5-(methylcarbamoyl)spiro[2H-indene-3,2'-cyclopropane]-1'-yl]-hydroxymethyl]amino]phenyl]butanoic acid.

What is the SMILES notation for 4-[4-cyano-2-[[[(1'R,3S)-1,1-dimethyl-5-(methylcarbamoyl)spiro[2H-indene-3,2'-cyclopropane]-1'-yl]-hydroxymethyl]amino]phenyl]butanoic acid?

The canonical SMILES for 4-[4-cyano-2-[[[(1'R,3S)-1,1-dimethyl-5-(methylcarbamoyl)spiro[2H-indene-3,2'-cyclopropane]-1'-yl]-hydroxymethyl]amino]phenyl]butanoic acid is CNC(=O)c1ccc2c(c1)[C@@]1(C[C@H]1C(O)Nc1cc(C#N)ccc1CCCC(=O)O)CC2(C)C.

What is the InChIKey of 4-[4-cyano-2-[[[(1'R,3S)-1,1-dimethyl-5-(methylcarbamoyl)spiro[2H-indene-3,2'-cyclopropane]-1'-yl]-hydroxymethyl]amino]phenyl]butanoic acid?

The InChIKey is MIBRMDSAYMDYJB-LONJXPFUSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-26(2)15-27(20-12-18(24(33)29-3)9-10-19(20)26)13-21(27)25(34)30-22-11-16(14-28)7-8-17(22)5-4-6-23(31)32/h7-12,21,25,30,34H,4-6,13,15H2,1-3H3,(H,29,33)(H,31,32)/t21-,25?,27+/m0/s1.

What are the key properties of 4-[4-cyano-2-[[[(1'R,3S)-1,1-dimethyl-5-(methylcarbamoyl)spiro[2H-indene-3,2'-cyclopropane]-1'-yl]-hydroxymethyl]amino]phenyl]butanoic acid?

4-[4-cyano-2-[[[(1'R,3S)-1,1-dimethyl-5-(methylcarbamoyl)spiro[2H-indene-3,2'-cyclopropane]-1'-yl]-hydroxymethyl]amino]phenyl]butanoic acid has a molecular weight of 461.56 g/mol, XLogP of 3.69, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-cyano-2-[[[(1'R,3S)-1,1-dimethyl-5-(methylcarbamoyl)spiro[2H-indene-3,2'-cyclopropane]-1'-yl]-hydroxymethyl]amino]phenyl]butanoic acid is sourced from PubChem (CID 139426890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).