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

C27H26Cl3N5O6S — CID 69351456

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

(2S)-2-[[(4R)-4-amino-1-(3-chlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid (PubChem CID 69351456) has the molecular formula C27H26Cl3N5O6S and a molecular weight of 654.96 g/mol. Its IUPAC name is (2S)-2-[[(4R)-4-amino-1-(3-chlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(4R)-4-amino-1-(3-chlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
• PubChem CID: 69351456
• Molecular Formula: C27H26Cl3N5O6S
• Molecular Weight: 654.96 g/mol
• Exact Mass: 653.07
• IUPAC Name: (2S)-2-[[(4R)-4-amino-1-(3-chlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
• SMILES: CC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)C[C@@H](N)CN1S(=O)(=O)c1cccc(Cl)c1
• InChI: InChI=1S/C27H26Cl3N5O6S/c1-27(11-17(31)14-35(27)42(40,41)19-4-2-3-16(28)10-19)26(39)34-22(25(37)38)9-15-5-7-18(8-6-15)33-24(36)23-20(29)12-32-13-21(23)30/h2-8,10,12-13,17,22H,9,11,14,31H2,1H3,(H,33,36)(H,34,39)(H,37,38)/t17-,22+,27?/m1/s1
• InChIKey: BBOXVLNXQZVVKL-VZUMSWISSA-N
• XLogP: 3.59
• TPSA: 171.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.96
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[(4R)-4-amino-1-(3-chlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid (CID 69351456) is (2S)-2-[[(4R)-4-amino-1-(3-chlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid.

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

The canonical SMILES for (2S)-2-[[(4R)-4-amino-1-(3-chlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid is CC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)C[C@@H](N)CN1S(=O)(=O)c1cccc(Cl)c1.

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

The InChIKey is BBOXVLNXQZVVKL-VZUMSWISSA-N. The full InChI is InChI=1S/C27H26Cl3N5O6S/c1-27(11-17(31)14-35(27)42(40,41)19-4-2-3-16(28)10-19)26(39)34-22(25(37)38)9-15-5-7-18(8-6-15)33-24(36)23-20(29)12-32-13-21(23)30/h2-8,10,12-13,17,22H,9,11,14,31H2,1H3,(H,33,36)(H,34,39)(H,37,38)/t17-,22+,27?/m1/s1.

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

(2S)-2-[[(4R)-4-amino-1-(3-chlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid has a molecular weight of 654.96 g/mol, XLogP of 3.59, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(4R)-4-amino-1-(3-chlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 69351456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).