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

C28H29Cl2N3O4S2 — CID 10886589

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

(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-(1,3-dithian-2-yl)-3-oxospiro[3.5]non-1-en-1-yl]amino]propanoic acid (PubChem CID 10886589) has the molecular formula C28H29Cl2N3O4S2 and a molecular weight of 606.60 g/mol. Its IUPAC name is (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-(1,3-dithian-2-yl)-3-oxospiro[3.5]non-1-en-1-yl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-(1,3-dithian-2-yl)-3-oxospiro[3.5]non-1-en-1-yl]amino]propanoic acid
• PubChem CID: 10886589
• Molecular Formula: C28H29Cl2N3O4S2
• Molecular Weight: 606.60 g/mol
• Exact Mass: 605.10
• IUPAC Name: (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-(1,3-dithian-2-yl)-3-oxospiro[3.5]non-1-en-1-yl]amino]propanoic acid
• SMILES: O=C(Nc1ccc(C[C@H](NC2=C(C3SCCCS3)C(=O)C23CCCCC3)C(=O)O)cc1)c1c(Cl)cncc1Cl
• InChI: InChI=1S/C28H29Cl2N3O4S2/c29-18-14-31-15-19(30)21(18)25(35)32-17-7-5-16(6-8-17)13-20(26(36)37)33-23-22(27-38-11-4-12-39-27)24(34)28(23)9-2-1-3-10-28/h5-8,14-15,20,27,33H,1-4,9-13H2,(H,32,35)(H,36,37)/t20-/m0/s1
• InChIKey: OTFWZPKUZIUYSS-FQEVSTJZSA-N
• XLogP: 6.21
• TPSA: 108.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.60
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-(1,3-dithian-2-yl)-3-oxospiro[3.5]non-1-en-1-yl]amino]propanoic acid (CID 10886589) is (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-(1,3-dithian-2-yl)-3-oxospiro[3.5]non-1-en-1-yl]amino]propanoic acid.

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

The canonical SMILES for (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-(1,3-dithian-2-yl)-3-oxospiro[3.5]non-1-en-1-yl]amino]propanoic acid is O=C(Nc1ccc(C[C@H](NC2=C(C3SCCCS3)C(=O)C23CCCCC3)C(=O)O)cc1)c1c(Cl)cncc1Cl.

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

The InChIKey is OTFWZPKUZIUYSS-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H29Cl2N3O4S2/c29-18-14-31-15-19(30)21(18)25(35)32-17-7-5-16(6-8-17)13-20(26(36)37)33-23-22(27-38-11-4-12-39-27)24(34)28(23)9-2-1-3-10-28/h5-8,14-15,20,27,33H,1-4,9-13H2,(H,32,35)(H,36,37)/t20-/m0/s1.

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

(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-(1,3-dithian-2-yl)-3-oxospiro[3.5]non-1-en-1-yl]amino]propanoic acid has a molecular weight of 606.60 g/mol, XLogP of 6.21, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-(1,3-dithian-2-yl)-3-oxospiro[3.5]non-1-en-1-yl]amino]propanoic acid is sourced from PubChem (CID 10886589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).