(2S)-2-[(2-chloro-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]pentanoic acid

C26H26Cl3N3O4 — CID 87582905

About (2S)-2-[(2-chloro-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]pentanoic acid

(2S)-2-[(2-chloro-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]pentanoic acid (PubChem CID 87582905) has the molecular formula C26H26Cl3N3O4 and a molecular weight of 550.87 g/mol. Its IUPAC name is (2S)-2-[(2-chloro-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2-chloro-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]pentanoic acid
• PubChem CID: 87582905
• Molecular Formula: C26H26Cl3N3O4
• Molecular Weight: 550.87 g/mol
• Exact Mass: 549.10
• IUPAC Name: (2S)-2-[(2-chloro-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]pentanoic acid
• SMILES: CCC(c1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)[C@H](NC1=C(Cl)C(=O)C12CCCCC2)C(=O)O
• InChI: InChI=1S/C26H26Cl3N3O4/c1-2-16(21(25(35)36)32-22-20(29)23(33)26(22)10-4-3-5-11-26)14-6-8-15(9-7-14)31-24(34)19-17(27)12-30-13-18(19)28/h6-9,12-13,16,21,32H,2-5,10-11H2,1H3,(H,31,34)(H,35,36)/t16?,21-/m0/s1
• InChIKey: RNFYQSALSGZUCA-MRNPHLECSA-N
• XLogP: 6.16
• TPSA: 108.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.87
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloro-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]pentanoic acid?

The IUPAC name of (2S)-2-[(2-chloro-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]pentanoic acid (CID 87582905) is (2S)-2-[(2-chloro-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]pentanoic acid.

What is the SMILES notation for (2S)-2-[(2-chloro-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]pentanoic acid?

The canonical SMILES for (2S)-2-[(2-chloro-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]pentanoic acid is CCC(c1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)[C@H](NC1=C(Cl)C(=O)C12CCCCC2)C(=O)O.

What is the InChIKey of (2S)-2-[(2-chloro-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]pentanoic acid?

The InChIKey is RNFYQSALSGZUCA-MRNPHLECSA-N. The full InChI is InChI=1S/C26H26Cl3N3O4/c1-2-16(21(25(35)36)32-22-20(29)23(33)26(22)10-4-3-5-11-26)14-6-8-15(9-7-14)31-24(34)19-17(27)12-30-13-18(19)28/h6-9,12-13,16,21,32H,2-5,10-11H2,1H3,(H,31,34)(H,35,36)/t16?,21-/m0/s1.

What are the key properties of (2S)-2-[(2-chloro-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]pentanoic acid?

(2S)-2-[(2-chloro-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]pentanoic acid has a molecular weight of 550.87 g/mol, XLogP of 6.16, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-chloro-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]pentanoic acid is sourced from PubChem (CID 87582905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).