(2S)-2-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]amino]-4-methylsulfanylbutanoic acid

C32H41F3N6O6S — CID 122445704

About (2S)-2-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]amino]-4-methylsulfanylbutanoic acid (PubChem CID 122445704) has the molecular formula C32H41F3N6O6S and a molecular weight of 694.78 g/mol. Its IUPAC name is (2S)-2-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 122445704
• Molecular Formula: C32H41F3N6O6S
• Molecular Weight: 694.78 g/mol
• Exact Mass: 694.28
• IUPAC Name: (2S)-2-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]amino]-4-methylsulfanylbutanoic acid
• SMILES: CSCC[C@@H](C(=O)O)N(NC(=O)CCc1nc2cccnc2n1Cc1ccc(OC(F)(F)F)cc1)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C32H41F3N6O6S/c1-31(2,3)47-30(45)39-17-6-7-22(20-39)41(25(29(43)44)15-18-48-4)38-27(42)14-13-26-37-24-8-5-16-36-28(24)40(26)19-21-9-11-23(12-10-21)46-32(33,34)35/h5,8-12,16,22,25H,6-7,13-15,17-20H2,1-4H3,(H,38,42)(H,43,44)/t22-,25+/m1/s1
• InChIKey: WEWSMEGSDRSQSA-RDGATRHJSA-N
• XLogP: 5.25
• TPSA: 139.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.78
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of (2S)-2-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]amino]-4-methylsulfanylbutanoic acid (CID 122445704) is (2S)-2-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for (2S)-2-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for (2S)-2-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]amino]-4-methylsulfanylbutanoic acid is CSCC[C@@H](C(=O)O)N(NC(=O)CCc1nc2cccnc2n1Cc1ccc(OC(F)(F)F)cc1)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of (2S)-2-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is WEWSMEGSDRSQSA-RDGATRHJSA-N. The full InChI is InChI=1S/C32H41F3N6O6S/c1-31(2,3)47-30(45)39-17-6-7-22(20-39)41(25(29(43)44)15-18-48-4)38-27(42)14-13-26-37-24-8-5-16-36-28(24)40(26)19-21-9-11-23(12-10-21)46-32(33,34)35/h5,8-12,16,22,25H,6-7,13-15,17-20H2,1-4H3,(H,38,42)(H,43,44)/t22-,25+/m1/s1.

What are the key properties of (2S)-2-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]amino]-4-methylsulfanylbutanoic acid?

(2S)-2-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 694.78 g/mol, XLogP of 5.25, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 122445704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).