2-[[4-[[4-[[(2S)-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid

C22H26F2N6O6S — CID 168759304

About 2-[[4-[[4-[[(2S)-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid

2-[[4-[[4-[[(2S)-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 168759304) has the molecular formula C22H26F2N6O6S and a molecular weight of 540.55 g/mol. Its IUPAC name is 2-[[4-[[4-[[(2S)-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[[4-[[(2S)-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 168759304
• Molecular Formula: C22H26F2N6O6S
• Molecular Weight: 540.55 g/mol
• Exact Mass: 540.16
• IUPAC Name: 2-[[4-[[4-[[(2S)-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: C[C@H](NC(=O)c1ccnc(CNC(=O)CCC(=O)NC(CS)C(=O)O)c1)C(=O)N1CC(F)(F)C[C@H]1C#N
• InChI: InChI=1S/C22H26F2N6O6S/c1-12(20(34)30-11-22(23,24)7-15(30)8-25)28-19(33)13-4-5-26-14(6-13)9-27-17(31)2-3-18(32)29-16(10-37)21(35)36/h4-6,12,15-16,37H,2-3,7,9-11H2,1H3,(H,27,31)(H,28,33)(H,29,32)(H,35,36)/t12-,15-,16?/m0/s1
• InChIKey: ZBZUQIIICXSHKB-MUWBKCKESA-N
• XLogP: -0.14
• TPSA: 181.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.55
LogP ≤ 5	-0.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-[[(2S)-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[[4-[[4-[[(2S)-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid (CID 168759304) is 2-[[4-[[4-[[(2S)-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for 2-[[4-[[4-[[(2S)-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for 2-[[4-[[4-[[(2S)-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid is C[C@H](NC(=O)c1ccnc(CNC(=O)CCC(=O)NC(CS)C(=O)O)c1)C(=O)N1CC(F)(F)C[C@H]1C#N.

What is the InChIKey of 2-[[4-[[4-[[(2S)-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is ZBZUQIIICXSHKB-MUWBKCKESA-N. The full InChI is InChI=1S/C22H26F2N6O6S/c1-12(20(34)30-11-22(23,24)7-15(30)8-25)28-19(33)13-4-5-26-14(6-13)9-27-17(31)2-3-18(32)29-16(10-37)21(35)36/h4-6,12,15-16,37H,2-3,7,9-11H2,1H3,(H,27,31)(H,28,33)(H,29,32)(H,35,36)/t12-,15-,16?/m0/s1.

What are the key properties of 2-[[4-[[4-[[(2S)-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid?

2-[[4-[[4-[[(2S)-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 540.55 g/mol, XLogP of -0.14, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[4-[[(2S)-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 168759304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).