(2S)-2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-(3,3-difluoroazetidin-1-yl)pyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid

C30H26Cl2F2N6O6S — CID 45485802

About (2S)-2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-(3,3-difluoroazetidin-1-yl)pyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid

(2S)-2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-(3,3-difluoroazetidin-1-yl)pyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid (PubChem CID 45485802) has the molecular formula C30H26Cl2F2N6O6S and a molecular weight of 707.54 g/mol. Its IUPAC name is (2S)-2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-(3,3-difluoroazetidin-1-yl)pyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-(3,3-difluoroazetidin-1-yl)pyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
• PubChem CID: 45485802
• Molecular Formula: C30H26Cl2F2N6O6S
• Molecular Weight: 707.54 g/mol
• Exact Mass: 706.10
• IUPAC Name: (2S)-2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-(3,3-difluoroazetidin-1-yl)pyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
• SMILES: N#Cc1cccc(S(=O)(=O)N2C[C@H](N3CC(F)(F)C3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c1
• InChI: InChI=1S/C30H26Cl2F2N6O6S/c31-22-12-36-13-23(32)26(22)28(42)37-19-6-4-17(5-7-19)9-24(29(43)44)38-27(41)25-10-20(39-15-30(33,34)16-39)14-40(25)47(45,46)21-3-1-2-18(8-21)11-35/h1-8,12-13,20,24-25H,9-10,14-16H2,(H,37,42)(H,38,41)(H,43,44)/t20-,24+,25+/m1/s1
• InChIKey: WPFUDMYSAIKMKF-YNJKOYDBSA-N
• XLogP: 3.41
• TPSA: 172.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	707.54
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-(3,3-difluoroazetidin-1-yl)pyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid (CID 45485802) is (2S)-2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-(3,3-difluoroazetidin-1-yl)pyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid.

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

The canonical SMILES for (2S)-2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-(3,3-difluoroazetidin-1-yl)pyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid is N#Cc1cccc(S(=O)(=O)N2C[C@H](N3CC(F)(F)C3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c1.

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

The InChIKey is WPFUDMYSAIKMKF-YNJKOYDBSA-N. The full InChI is InChI=1S/C30H26Cl2F2N6O6S/c31-22-12-36-13-23(32)26(22)28(42)37-19-6-4-17(5-7-19)9-24(29(43)44)38-27(41)25-10-20(39-15-30(33,34)16-39)14-40(25)47(45,46)21-3-1-2-18(8-21)11-35/h1-8,12-13,20,24-25H,9-10,14-16H2,(H,37,42)(H,38,41)(H,43,44)/t20-,24+,25+/m1/s1.

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

(2S)-2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-(3,3-difluoroazetidin-1-yl)pyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid has a molecular weight of 707.54 g/mol, XLogP of 3.41, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-(3,3-difluoroazetidin-1-yl)pyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 45485802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).