(2R)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-2-[[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]methyl]-3-(oxolan-2-yl)propanoic acid

C29H30BrCl2N3O5 — CID 173113013

About (2R)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-2-[[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]methyl]-3-(oxolan-2-yl)propanoic acid

(2R)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-2-[[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]methyl]-3-(oxolan-2-yl)propanoic acid (PubChem CID 173113013) has the molecular formula C29H30BrCl2N3O5 and a molecular weight of 651.39 g/mol. Its IUPAC name is (2R)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-2-[[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]methyl]-3-(oxolan-2-yl)propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-2-[[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]methyl]-3-(oxolan-2-yl)propanoic acid
• PubChem CID: 173113013
• Molecular Formula: C29H30BrCl2N3O5
• Molecular Weight: 651.39 g/mol
• Exact Mass: 649.07
• IUPAC Name: (2R)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-2-[[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]methyl]-3-(oxolan-2-yl)propanoic acid
• SMILES: O=C(Nc1ccc(C[C@](CC2CCCO2)(NC2=C(Br)C(=O)C23CCCCC3)C(=O)O)cc1)c1c(Cl)cncc1Cl
• InChI: InChI=1S/C29H30BrCl2N3O5/c30-23-24(28(25(23)36)10-2-1-3-11-28)35-29(27(38)39,14-19-5-4-12-40-19)13-17-6-8-18(9-7-17)34-26(37)22-20(31)15-33-16-21(22)32/h6-9,15-16,19,35H,1-5,10-14H2,(H,34,37)(H,38,39)/t19?,29-/m1/s1
• InChIKey: BFMLPCQWCZRFKI-CFLNXXHPSA-N
• XLogP: 6.30
• TPSA: 117.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.39
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-2-[[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]methyl]-3-(oxolan-2-yl)propanoic acid?

The IUPAC name of (2R)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-2-[[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]methyl]-3-(oxolan-2-yl)propanoic acid (CID 173113013) is (2R)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-2-[[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]methyl]-3-(oxolan-2-yl)propanoic acid.

What is the SMILES notation for (2R)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-2-[[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]methyl]-3-(oxolan-2-yl)propanoic acid?

The canonical SMILES for (2R)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-2-[[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]methyl]-3-(oxolan-2-yl)propanoic acid is O=C(Nc1ccc(C[C@](CC2CCCO2)(NC2=C(Br)C(=O)C23CCCCC3)C(=O)O)cc1)c1c(Cl)cncc1Cl.

What is the InChIKey of (2R)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-2-[[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]methyl]-3-(oxolan-2-yl)propanoic acid?

The InChIKey is BFMLPCQWCZRFKI-CFLNXXHPSA-N. The full InChI is InChI=1S/C29H30BrCl2N3O5/c30-23-24(28(25(23)36)10-2-1-3-11-28)35-29(27(38)39,14-19-5-4-12-40-19)13-17-6-8-18(9-7-17)34-26(37)22-20(31)15-33-16-21(22)32/h6-9,15-16,19,35H,1-5,10-14H2,(H,34,37)(H,38,39)/t19?,29-/m1/s1.

What are the key properties of (2R)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-2-[[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]methyl]-3-(oxolan-2-yl)propanoic acid?

(2R)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-2-[[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]methyl]-3-(oxolan-2-yl)propanoic acid has a molecular weight of 651.39 g/mol, XLogP of 6.30, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-2-[[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]methyl]-3-(oxolan-2-yl)propanoic acid is sourced from PubChem (CID 173113013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).