methyl (4S)-5-[[(2S)-1-[[(3S)-5-(2,6-difluorophenoxy)-1-methoxy-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-[[(2S)-2-(quinoline-2-carbonylamino)propanoyl]amino]pentanoate

C36H41F2N5O10 — CID 25108759

About methyl (4S)-5-[[(2S)-1-[[(3S)-5-(2,6-difluorophenoxy)-1-methoxy-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-[[(2S)-2-(quinoline-2-carbonylamino)propanoyl]amino]pentanoate

methyl (4S)-5-[[(2S)-1-[[(3S)-5-(2,6-difluorophenoxy)-1-methoxy-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-[[(2S)-2-(quinoline-2-carbonylamino)propanoyl]amino]pentanoate (PubChem CID 25108759) has the molecular formula C36H41F2N5O10 and a molecular weight of 741.75 g/mol. Its IUPAC name is methyl (4S)-5-[[(2S)-1-[[(3S)-5-(2,6-difluorophenoxy)-1-methoxy-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-[[(2S)-2-(quinoline-2-carbonylamino)propanoyl]amino]pentanoate.

Molecular Properties

• Compound Name: methyl (4S)-5-[[(2S)-1-[[(3S)-5-(2,6-difluorophenoxy)-1-methoxy-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-[[(2S)-2-(quinoline-2-carbonylamino)propanoyl]amino]pentanoate
• PubChem CID: 25108759
• Molecular Formula: C36H41F2N5O10
• Molecular Weight: 741.75 g/mol
• Exact Mass: 741.28
• IUPAC Name: methyl (4S)-5-[[(2S)-1-[[(3S)-5-(2,6-difluorophenoxy)-1-methoxy-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-[[(2S)-2-(quinoline-2-carbonylamino)propanoyl]amino]pentanoate
• SMILES: COC(=O)CC[C@H](NC(=O)[C@H](C)NC(=O)c1ccc2ccccc2n1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)OC)C(=O)COc1c(F)cccc1F)C(C)C
• InChI: InChI=1S/C36H41F2N5O10/c1-19(2)31(36(50)42-27(17-30(46)52-5)28(44)18-53-32-22(37)10-8-11-23(32)38)43-35(49)26(15-16-29(45)51-4)41-33(47)20(3)39-34(48)25-14-13-21-9-6-7-12-24(21)40-25/h6-14,19-20,26-27,31H,15-18H2,1-5H3,(H,39,48)(H,41,47)(H,42,50)(H,43,49)/t20-,26-,27-,31-/m0/s1
• InChIKey: UIRLPKKPUHKVKW-DFMYRHPSSA-N
• XLogP: 1.91
• TPSA: 208.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.75
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-5-[[(2S)-1-[[(3S)-5-(2,6-difluorophenoxy)-1-methoxy-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-[[(2S)-2-(quinoline-2-carbonylamino)propanoyl]amino]pentanoate?

The IUPAC name of methyl (4S)-5-[[(2S)-1-[[(3S)-5-(2,6-difluorophenoxy)-1-methoxy-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-[[(2S)-2-(quinoline-2-carbonylamino)propanoyl]amino]pentanoate (CID 25108759) is methyl (4S)-5-[[(2S)-1-[[(3S)-5-(2,6-difluorophenoxy)-1-methoxy-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-[[(2S)-2-(quinoline-2-carbonylamino)propanoyl]amino]pentanoate.

What is the SMILES notation for methyl (4S)-5-[[(2S)-1-[[(3S)-5-(2,6-difluorophenoxy)-1-methoxy-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-[[(2S)-2-(quinoline-2-carbonylamino)propanoyl]amino]pentanoate?

The canonical SMILES for methyl (4S)-5-[[(2S)-1-[[(3S)-5-(2,6-difluorophenoxy)-1-methoxy-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-[[(2S)-2-(quinoline-2-carbonylamino)propanoyl]amino]pentanoate is COC(=O)CC[C@H](NC(=O)[C@H](C)NC(=O)c1ccc2ccccc2n1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)OC)C(=O)COc1c(F)cccc1F)C(C)C.

What is the InChIKey of methyl (4S)-5-[[(2S)-1-[[(3S)-5-(2,6-difluorophenoxy)-1-methoxy-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-[[(2S)-2-(quinoline-2-carbonylamino)propanoyl]amino]pentanoate?

The InChIKey is UIRLPKKPUHKVKW-DFMYRHPSSA-N. The full InChI is InChI=1S/C36H41F2N5O10/c1-19(2)31(36(50)42-27(17-30(46)52-5)28(44)18-53-32-22(37)10-8-11-23(32)38)43-35(49)26(15-16-29(45)51-4)41-33(47)20(3)39-34(48)25-14-13-21-9-6-7-12-24(21)40-25/h6-14,19-20,26-27,31H,15-18H2,1-5H3,(H,39,48)(H,41,47)(H,42,50)(H,43,49)/t20-,26-,27-,31-/m0/s1.

What are the key properties of methyl (4S)-5-[[(2S)-1-[[(3S)-5-(2,6-difluorophenoxy)-1-methoxy-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-[[(2S)-2-(quinoline-2-carbonylamino)propanoyl]amino]pentanoate?

methyl (4S)-5-[[(2S)-1-[[(3S)-5-(2,6-difluorophenoxy)-1-methoxy-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-[[(2S)-2-(quinoline-2-carbonylamino)propanoyl]amino]pentanoate has a molecular weight of 741.75 g/mol, XLogP of 1.91, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S)-5-[[(2S)-1-[[(3S)-5-(2,6-difluorophenoxy)-1-methoxy-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-[[(2S)-2-(quinoline-2-carbonylamino)propanoyl]amino]pentanoate is sourced from PubChem (CID 25108759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).