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

C28H26Cl4N4O7S — CID 20828694

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

(2S)-2-[[(2S,3S)-1-(3,5-dichlorophenyl)sulfonyl-3-(hydroxymethyl)-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid (PubChem CID 20828694) has the molecular formula C28H26Cl4N4O7S and a molecular weight of 704.42 g/mol. Its IUPAC name is (2S)-2-[[(2S,3S)-1-(3,5-dichlorophenyl)sulfonyl-3-(hydroxymethyl)-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S,3S)-1-(3,5-dichlorophenyl)sulfonyl-3-(hydroxymethyl)-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
• PubChem CID: 20828694
• Molecular Formula: C28H26Cl4N4O7S
• Molecular Weight: 704.42 g/mol
• Exact Mass: 702.03
• IUPAC Name: (2S)-2-[[(2S,3S)-1-(3,5-dichlorophenyl)sulfonyl-3-(hydroxymethyl)-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
• SMILES: C[C@@]1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)[C@@H](CO)CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C28H26Cl4N4O7S/c1-28(16(14-37)6-7-36(28)44(42,43)20-10-17(29)9-18(30)11-20)27(41)35-23(26(39)40)8-15-2-4-19(5-3-15)34-25(38)24-21(31)12-33-13-22(24)32/h2-5,9-13,16,23,37H,6-8,14H2,1H3,(H,34,38)(H,35,41)(H,39,40)/t16-,23+,28+/m1/s1
• InChIKey: IGWGOEZKWVSYAH-WOUMGYECSA-N
• XLogP: 4.52
• TPSA: 166.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	704.42
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[(2S,3S)-1-(3,5-dichlorophenyl)sulfonyl-3-(hydroxymethyl)-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid (CID 20828694) is (2S)-2-[[(2S,3S)-1-(3,5-dichlorophenyl)sulfonyl-3-(hydroxymethyl)-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid.

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

The canonical SMILES for (2S)-2-[[(2S,3S)-1-(3,5-dichlorophenyl)sulfonyl-3-(hydroxymethyl)-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid is C[C@@]1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)[C@@H](CO)CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1.

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

The InChIKey is IGWGOEZKWVSYAH-WOUMGYECSA-N. The full InChI is InChI=1S/C28H26Cl4N4O7S/c1-28(16(14-37)6-7-36(28)44(42,43)20-10-17(29)9-18(30)11-20)27(41)35-23(26(39)40)8-15-2-4-19(5-3-15)34-25(38)24-21(31)12-33-13-22(24)32/h2-5,9-13,16,23,37H,6-8,14H2,1H3,(H,34,38)(H,35,41)(H,39,40)/t16-,23+,28+/m1/s1.

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

(2S)-2-[[(2S,3S)-1-(3,5-dichlorophenyl)sulfonyl-3-(hydroxymethyl)-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid has a molecular weight of 704.42 g/mol, XLogP of 4.52, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S,3S)-1-(3,5-dichlorophenyl)sulfonyl-3-(hydroxymethyl)-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 20828694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).