methyl (3S)-7-(2,6-difluorophenoxy)-3-[2-[[(2S)-2-[[4-methoxy-2-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-5,5,7-trimethyl-4-oxooctanoate

C46H60F2N6O11 — CID 143128550

About methyl (3S)-7-(2,6-difluorophenoxy)-3-[2-[[(2S)-2-[[4-methoxy-2-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-5,5,7-trimethyl-4-oxooctanoate

methyl (3S)-7-(2,6-difluorophenoxy)-3-[2-[[(2S)-2-[[4-methoxy-2-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-5,5,7-trimethyl-4-oxooctanoate (PubChem CID 143128550) has the molecular formula C46H60F2N6O11 and a molecular weight of 911.01 g/mol. Its IUPAC name is methyl (3S)-7-(2,6-difluorophenoxy)-3-[2-[[(2S)-2-[[4-methoxy-2-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-5,5,7-trimethyl-4-oxooctanoate.

Molecular Properties

• Compound Name: methyl (3S)-7-(2,6-difluorophenoxy)-3-[2-[[(2S)-2-[[4-methoxy-2-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-5,5,7-trimethyl-4-oxooctanoate
• PubChem CID: 143128550
• Molecular Formula: C46H60F2N6O11
• Molecular Weight: 911.01 g/mol
• Exact Mass: 910.43
• IUPAC Name: methyl (3S)-7-(2,6-difluorophenoxy)-3-[2-[[(2S)-2-[[4-methoxy-2-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-5,5,7-trimethyl-4-oxooctanoate
• SMILES: COC(=O)CC(NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)C(C)C)C(=O)N[C@H](C(=O)NC(C)C(=O)N[C@@H](CC(=O)OC)C(=O)C(C)(C)CC(C)(C)Oc1c(F)cccc1F)C(C)C
• InChI: InChI=1S/C46H60F2N6O11/c1-24(2)36(54-42(60)33(22-35(56)64-11)52-44(62)37(25(3)4)53-41(59)31-20-19-27-15-12-13-18-30(27)50-31)43(61)49-26(5)40(58)51-32(21-34(55)63-10)39(57)45(6,7)23-46(8,9)65-38-28(47)16-14-17-29(38)48/h12-20,24-26,32-33,36-37H,21-23H2,1-11H3,(H,49,61)(H,51,58)(H,52,62)(H,53,59)(H,54,60)/t26?,32-,33?,36-,37-/m0/s1
• InChIKey: LMQBUZRZBUBQDG-COSHDQORSA-N
• XLogP: 3.85
• TPSA: 237.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.01
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-7-(2,6-difluorophenoxy)-3-[2-[[(2S)-2-[[4-methoxy-2-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-5,5,7-trimethyl-4-oxooctanoate?

The IUPAC name of methyl (3S)-7-(2,6-difluorophenoxy)-3-[2-[[(2S)-2-[[4-methoxy-2-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-5,5,7-trimethyl-4-oxooctanoate (CID 143128550) is methyl (3S)-7-(2,6-difluorophenoxy)-3-[2-[[(2S)-2-[[4-methoxy-2-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-5,5,7-trimethyl-4-oxooctanoate.

What is the SMILES notation for methyl (3S)-7-(2,6-difluorophenoxy)-3-[2-[[(2S)-2-[[4-methoxy-2-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-5,5,7-trimethyl-4-oxooctanoate?

The canonical SMILES for methyl (3S)-7-(2,6-difluorophenoxy)-3-[2-[[(2S)-2-[[4-methoxy-2-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-5,5,7-trimethyl-4-oxooctanoate is COC(=O)CC(NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)C(C)C)C(=O)N[C@H](C(=O)NC(C)C(=O)N[C@@H](CC(=O)OC)C(=O)C(C)(C)CC(C)(C)Oc1c(F)cccc1F)C(C)C.

What is the InChIKey of methyl (3S)-7-(2,6-difluorophenoxy)-3-[2-[[(2S)-2-[[4-methoxy-2-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-5,5,7-trimethyl-4-oxooctanoate?

The InChIKey is LMQBUZRZBUBQDG-COSHDQORSA-N. The full InChI is InChI=1S/C46H60F2N6O11/c1-24(2)36(54-42(60)33(22-35(56)64-11)52-44(62)37(25(3)4)53-41(59)31-20-19-27-15-12-13-18-30(27)50-31)43(61)49-26(5)40(58)51-32(21-34(55)63-10)39(57)45(6,7)23-46(8,9)65-38-28(47)16-14-17-29(38)48/h12-20,24-26,32-33,36-37H,21-23H2,1-11H3,(H,49,61)(H,51,58)(H,52,62)(H,53,59)(H,54,60)/t26?,32-,33?,36-,37-/m0/s1.

What are the key properties of methyl (3S)-7-(2,6-difluorophenoxy)-3-[2-[[(2S)-2-[[4-methoxy-2-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-5,5,7-trimethyl-4-oxooctanoate?

methyl (3S)-7-(2,6-difluorophenoxy)-3-[2-[[(2S)-2-[[4-methoxy-2-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-5,5,7-trimethyl-4-oxooctanoate has a molecular weight of 911.01 g/mol, XLogP of 3.85, 22 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-7-(2,6-difluorophenoxy)-3-[2-[[(2S)-2-[[4-methoxy-2-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-5,5,7-trimethyl-4-oxooctanoate is sourced from PubChem (CID 143128550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).