(4S)-5-[[(2S,3S)-1-[[(3R)-5-(2,6-difluorophenoxy)-1-methoxy-1,4-dioxopentan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S)-4-methyl-2-(quinoline-2-carbonylamino)pentanoyl]amino]-5-oxopentanoic acid

C37H43F2N5O11 — CID 68878516

About (4S)-5-[[(2S,3S)-1-[[(3R)-5-(2,6-difluorophenoxy)-1-methoxy-1,4-dioxopentan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S)-4-methyl-2-(quinoline-2-carbonylamino)pentanoyl]amino]-5-oxopentanoic acid

(4S)-5-[[(2S,3S)-1-[[(3R)-5-(2,6-difluorophenoxy)-1-methoxy-1,4-dioxopentan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S)-4-methyl-2-(quinoline-2-carbonylamino)pentanoyl]amino]-5-oxopentanoic acid (PubChem CID 68878516) has the molecular formula C37H43F2N5O11 and a molecular weight of 771.77 g/mol. Its IUPAC name is (4S)-5-[[(2S,3S)-1-[[(3R)-5-(2,6-difluorophenoxy)-1-methoxy-1,4-dioxopentan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S)-4-methyl-2-(quinoline-2-carbonylamino)pentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(2S,3S)-1-[[(3R)-5-(2,6-difluorophenoxy)-1-methoxy-1,4-dioxopentan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S)-4-methyl-2-(quinoline-2-carbonylamino)pentanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 68878516
• Molecular Formula: C37H43F2N5O11
• Molecular Weight: 771.77 g/mol
• Exact Mass: 771.29
• IUPAC Name: (4S)-5-[[(2S,3S)-1-[[(3R)-5-(2,6-difluorophenoxy)-1-methoxy-1,4-dioxopentan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S)-4-methyl-2-(quinoline-2-carbonylamino)pentanoyl]amino]-5-oxopentanoic acid
• SMILES: COC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)c1ccc2ccccc2n1)[C@H](C)O)C(=O)COc1c(F)cccc1F
• InChI: InChI=1S/C37H43F2N5O11/c1-19(2)16-28(43-34(50)25-13-12-21-8-5-6-11-24(21)40-25)36(52)41-26(14-15-30(47)48)35(51)44-32(20(3)45)37(53)42-27(17-31(49)54-4)29(46)18-55-33-22(38)9-7-10-23(33)39/h5-13,19-20,26-28,32,45H,14-18H2,1-4H3,(H,41,52)(H,42,53)(H,43,50)(H,44,51)(H,47,48)/t20-,26-,27+,28-,32-/m0/s1
• InChIKey: YVAUAZHJNPLONF-UPOCTRDOSA-N
• XLogP: 1.57
• TPSA: 239.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	771.77
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2S,3S)-1-[[(3R)-5-(2,6-difluorophenoxy)-1-methoxy-1,4-dioxopentan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S)-4-methyl-2-(quinoline-2-carbonylamino)pentanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(2S,3S)-1-[[(3R)-5-(2,6-difluorophenoxy)-1-methoxy-1,4-dioxopentan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S)-4-methyl-2-(quinoline-2-carbonylamino)pentanoyl]amino]-5-oxopentanoic acid (CID 68878516) is (4S)-5-[[(2S,3S)-1-[[(3R)-5-(2,6-difluorophenoxy)-1-methoxy-1,4-dioxopentan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S)-4-methyl-2-(quinoline-2-carbonylamino)pentanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[(2S,3S)-1-[[(3R)-5-(2,6-difluorophenoxy)-1-methoxy-1,4-dioxopentan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S)-4-methyl-2-(quinoline-2-carbonylamino)pentanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[(2S,3S)-1-[[(3R)-5-(2,6-difluorophenoxy)-1-methoxy-1,4-dioxopentan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S)-4-methyl-2-(quinoline-2-carbonylamino)pentanoyl]amino]-5-oxopentanoic acid is COC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)c1ccc2ccccc2n1)[C@H](C)O)C(=O)COc1c(F)cccc1F.

What is the InChIKey of (4S)-5-[[(2S,3S)-1-[[(3R)-5-(2,6-difluorophenoxy)-1-methoxy-1,4-dioxopentan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S)-4-methyl-2-(quinoline-2-carbonylamino)pentanoyl]amino]-5-oxopentanoic acid?

The InChIKey is YVAUAZHJNPLONF-UPOCTRDOSA-N. The full InChI is InChI=1S/C37H43F2N5O11/c1-19(2)16-28(43-34(50)25-13-12-21-8-5-6-11-24(21)40-25)36(52)41-26(14-15-30(47)48)35(51)44-32(20(3)45)37(53)42-27(17-31(49)54-4)29(46)18-55-33-22(38)9-7-10-23(33)39/h5-13,19-20,26-28,32,45H,14-18H2,1-4H3,(H,41,52)(H,42,53)(H,43,50)(H,44,51)(H,47,48)/t20-,26-,27+,28-,32-/m0/s1.

What are the key properties of (4S)-5-[[(2S,3S)-1-[[(3R)-5-(2,6-difluorophenoxy)-1-methoxy-1,4-dioxopentan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S)-4-methyl-2-(quinoline-2-carbonylamino)pentanoyl]amino]-5-oxopentanoic acid?

(4S)-5-[[(2S,3S)-1-[[(3R)-5-(2,6-difluorophenoxy)-1-methoxy-1,4-dioxopentan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S)-4-methyl-2-(quinoline-2-carbonylamino)pentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 771.77 g/mol, XLogP of 1.57, 20 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(2S,3S)-1-[[(3R)-5-(2,6-difluorophenoxy)-1-methoxy-1,4-dioxopentan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S)-4-methyl-2-(quinoline-2-carbonylamino)pentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 68878516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).