4-[[(2S)-1-[[1-[[(3S)-1-(2,6-difluorophenoxy)-2,5-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxobutanoic acid

C38H44F2N6O10 — CID 142553412

About 4-[[(2S)-1-[[1-[[(3S)-1-(2,6-difluorophenoxy)-2,5-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxobutanoic acid

4-[[(2S)-1-[[1-[[(3S)-1-(2,6-difluorophenoxy)-2,5-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxobutanoic acid (PubChem CID 142553412) has the molecular formula C38H44F2N6O10 and a molecular weight of 782.80 g/mol. Its IUPAC name is 4-[[(2S)-1-[[1-[[(3S)-1-(2,6-difluorophenoxy)-2,5-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(2S)-1-[[1-[[(3S)-1-(2,6-difluorophenoxy)-2,5-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 142553412
• Molecular Formula: C38H44F2N6O10
• Molecular Weight: 782.80 g/mol
• Exact Mass: 782.31
• IUPAC Name: 4-[[(2S)-1-[[1-[[(3S)-1-(2,6-difluorophenoxy)-2,5-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxobutanoic acid
• SMILES: CC(NC(=O)[C@@H](NC(=O)C(CC(=O)O)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)C(C)C)C(C)C)C(=O)N[C@@H](CC=O)C(=O)COc1c(F)cccc1F
• InChI: InChI=1S/C38H44F2N6O10/c1-19(2)31(37(54)41-21(5)34(51)43-26(15-16-47)29(48)18-56-33-23(39)10-8-11-24(33)40)46-36(53)28(17-30(49)50)44-38(55)32(20(3)4)45-35(52)27-14-13-22-9-6-7-12-25(22)42-27/h6-14,16,19-21,26,28,31-32H,15,17-18H2,1-5H3,(H,41,54)(H,43,51)(H,44,55)(H,45,52)(H,46,53)(H,49,50)/t21?,26-,28?,31-,32-/m0/s1
• InChIKey: SEKVXVUQELRSHP-YOYSPLSVSA-N
• XLogP: 1.59
• TPSA: 239.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.80
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-[[1-[[(3S)-1-(2,6-difluorophenoxy)-2,5-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[[(2S)-1-[[1-[[(3S)-1-(2,6-difluorophenoxy)-2,5-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxobutanoic acid (CID 142553412) is 4-[[(2S)-1-[[1-[[(3S)-1-(2,6-difluorophenoxy)-2,5-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[(2S)-1-[[1-[[(3S)-1-(2,6-difluorophenoxy)-2,5-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[(2S)-1-[[1-[[(3S)-1-(2,6-difluorophenoxy)-2,5-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxobutanoic acid is CC(NC(=O)[C@@H](NC(=O)C(CC(=O)O)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)C(C)C)C(C)C)C(=O)N[C@@H](CC=O)C(=O)COc1c(F)cccc1F.

What is the InChIKey of 4-[[(2S)-1-[[1-[[(3S)-1-(2,6-difluorophenoxy)-2,5-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxobutanoic acid?

The InChIKey is SEKVXVUQELRSHP-YOYSPLSVSA-N. The full InChI is InChI=1S/C38H44F2N6O10/c1-19(2)31(37(54)41-21(5)34(51)43-26(15-16-47)29(48)18-56-33-23(39)10-8-11-24(33)40)46-36(53)28(17-30(49)50)44-38(55)32(20(3)4)45-35(52)27-14-13-22-9-6-7-12-25(22)42-27/h6-14,16,19-21,26,28,31-32H,15,17-18H2,1-5H3,(H,41,54)(H,43,51)(H,44,55)(H,45,52)(H,46,53)(H,49,50)/t21?,26-,28?,31-,32-/m0/s1.

What are the key properties of 4-[[(2S)-1-[[1-[[(3S)-1-(2,6-difluorophenoxy)-2,5-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxobutanoic acid?

4-[[(2S)-1-[[1-[[(3S)-1-(2,6-difluorophenoxy)-2,5-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxobutanoic acid has a molecular weight of 782.80 g/mol, XLogP of 1.59, 20 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-1-[[1-[[(3S)-1-(2,6-difluorophenoxy)-2,5-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 142553412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).