(2S)-2-[(2-bromo-3-oxospiro[3.6]dec-1-en-1-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid

C25H24BrCl2N3O4 — CID 20773532

IUPAC(2S)-2-[(2-bromo-3-oxospiro[3.6]dec-1-en-1-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
SMILESO=C(Nc1ccc(C[C@H](NC2=C(Br)C(=O)C23CCCCCC3)C(=O)O)cc1)c1c(Cl)cncc1Cl
InChIInChI=1S/C25H24BrCl2N3O4/c26-20-21(25(22(20)32)9-3-1-2-4-10-25)31-18(24(34)35)11-14-5-7-15(8-6-14)30-23(33)19-16(27)12-29-13-17(19)28/h5-8,12-13,18,31H,1-4,9-11H2,(H,30,33)(H,34,35)/t18-/m0/s1
InChIKeyHXHLKOHATAXUCC-SFHVURJKSA-N
MW581.29 g/mol
LogP5.76
Rot. Bonds7

About (2S)-2-[(2-bromo-3-oxospiro[3.6]dec-1-en-1-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid

(2S)-2-[(2-bromo-3-oxospiro[3.6]dec-1-en-1-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid (PubChem CID 20773532) has the molecular formula C25H24BrCl2N3O4 and a molecular weight of 581.29 g/mol. Its IUPAC name is (2S)-2-[(2-bromo-3-oxospiro[3.6]dec-1-en-1-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-bromo-3-oxospiro[3.6]dec-1-en-1-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
PubChem CID20773532
Molecular FormulaC25H24BrCl2N3O4
Molecular Weight581.29 g/mol
Exact Mass579.03
IUPAC Name(2S)-2-[(2-bromo-3-oxospiro[3.6]dec-1-en-1-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
SMILESO=C(Nc1ccc(C[C@H](NC2=C(Br)C(=O)C23CCCCCC3)C(=O)O)cc1)c1c(Cl)cncc1Cl
InChIInChI=1S/C25H24BrCl2N3O4/c26-20-21(25(22(20)32)9-3-1-2-4-10-25)31-18(24(34)35)11-14-5-7-15(8-6-14)30-23(33)19-16(27)12-29-13-17(19)28/h5-8,12-13,18,31H,1-4,9-11H2,(H,30,33)(H,34,35)/t18-/m0/s1
InChIKeyHXHLKOHATAXUCC-SFHVURJKSA-N
XLogP5.76
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.29
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(2-bromo-3-oxospiro[3.6]dec-1-en-1-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-bromo-3-oxospiro[3.6]dec-1-en-1-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(2-bromo-3-oxospiro[3.6]dec-1-en-1-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid (CID 20773532) is (2S)-2-[(2-bromo-3-oxospiro[3.6]dec-1-en-1-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2-bromo-3-oxospiro[3.6]dec-1-en-1-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(2-bromo-3-oxospiro[3.6]dec-1-en-1-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid is O=C(Nc1ccc(C[C@H](NC2=C(Br)C(=O)C23CCCCCC3)C(=O)O)cc1)c1c(Cl)cncc1Cl.
What is the InChIKey of (2S)-2-[(2-bromo-3-oxospiro[3.6]dec-1-en-1-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid?
The InChIKey is HXHLKOHATAXUCC-SFHVURJKSA-N. The full InChI is InChI=1S/C25H24BrCl2N3O4/c26-20-21(25(22(20)32)9-3-1-2-4-10-25)31-18(24(34)35)11-14-5-7-15(8-6-14)30-23(33)19-16(27)12-29-13-17(19)28/h5-8,12-13,18,31H,1-4,9-11H2,(H,30,33)(H,34,35)/t18-/m0/s1.
What are the key properties of (2S)-2-[(2-bromo-3-oxospiro[3.6]dec-1-en-1-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid?
(2S)-2-[(2-bromo-3-oxospiro[3.6]dec-1-en-1-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid has a molecular weight of 581.29 g/mol, XLogP of 5.76, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-bromo-3-oxospiro[3.6]dec-1-en-1-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 20773532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).