(2S)-2-[[2-(3,5-dichlorophenyl)sulfonyl-1,3-dihydroisoindole-1-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid

C30H22Cl4N4O6S — CID 70009061

About (2S)-2-[[2-(3,5-dichlorophenyl)sulfonyl-1,3-dihydroisoindole-1-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid

(2S)-2-[[2-(3,5-dichlorophenyl)sulfonyl-1,3-dihydroisoindole-1-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid (PubChem CID 70009061) has the molecular formula C30H22Cl4N4O6S and a molecular weight of 708.41 g/mol. Its IUPAC name is (2S)-2-[[2-(3,5-dichlorophenyl)sulfonyl-1,3-dihydroisoindole-1-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-(3,5-dichlorophenyl)sulfonyl-1,3-dihydroisoindole-1-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
• PubChem CID: 70009061
• Molecular Formula: C30H22Cl4N4O6S
• Molecular Weight: 708.41 g/mol
• Exact Mass: 706.00
• IUPAC Name: (2S)-2-[[2-(3,5-dichlorophenyl)sulfonyl-1,3-dihydroisoindole-1-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
• SMILES: O=C(Nc1ccc(C[C@H](NC(=O)C2c3ccccc3CN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1)c1c(Cl)cncc1Cl
• InChI: InChI=1S/C30H22Cl4N4O6S/c31-18-10-19(32)12-21(11-18)45(43,44)38-15-17-3-1-2-4-22(17)27(38)29(40)37-25(30(41)42)9-16-5-7-20(8-6-16)36-28(39)26-23(33)13-35-14-24(26)34/h1-8,10-14,25,27H,9,15H2,(H,36,39)(H,37,40)(H,41,42)/t25-,27?/m0/s1
• InChIKey: MJZMEZZINCTYER-PVCWFJFTSA-N
• XLogP: 6.01
• TPSA: 145.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.41
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3,5-dichlorophenyl)sulfonyl-1,3-dihydroisoindole-1-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid?

The IUPAC name of (2S)-2-[[2-(3,5-dichlorophenyl)sulfonyl-1,3-dihydroisoindole-1-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid (CID 70009061) is (2S)-2-[[2-(3,5-dichlorophenyl)sulfonyl-1,3-dihydroisoindole-1-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[[2-(3,5-dichlorophenyl)sulfonyl-1,3-dihydroisoindole-1-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-[[2-(3,5-dichlorophenyl)sulfonyl-1,3-dihydroisoindole-1-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid is O=C(Nc1ccc(C[C@H](NC(=O)C2c3ccccc3CN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1)c1c(Cl)cncc1Cl.

What is the InChIKey of (2S)-2-[[2-(3,5-dichlorophenyl)sulfonyl-1,3-dihydroisoindole-1-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid?

The InChIKey is MJZMEZZINCTYER-PVCWFJFTSA-N. The full InChI is InChI=1S/C30H22Cl4N4O6S/c31-18-10-19(32)12-21(11-18)45(43,44)38-15-17-3-1-2-4-22(17)27(38)29(40)37-25(30(41)42)9-16-5-7-20(8-6-16)36-28(39)26-23(33)13-35-14-24(26)34/h1-8,10-14,25,27H,9,15H2,(H,36,39)(H,37,40)(H,41,42)/t25-,27?/m0/s1.

What are the key properties of (2S)-2-[[2-(3,5-dichlorophenyl)sulfonyl-1,3-dihydroisoindole-1-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid?

(2S)-2-[[2-(3,5-dichlorophenyl)sulfonyl-1,3-dihydroisoindole-1-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid has a molecular weight of 708.41 g/mol, XLogP of 6.01, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(3,5-dichlorophenyl)sulfonyl-1,3-dihydroisoindole-1-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 70009061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).