methyl (3S,6S)-6-[[(2S,5S)-7-(2,6-difluorophenoxy)-5-(2-methoxy-2-oxoethyl)-3,6-dioxoheptan-2-yl]carbamoyl]-7-methyl-4-oxo-3-[[(2S)-4-oxo-2-propan-2-ylpentanoyl]amino]octanoate

C35H48F2N2O11 — CID 162211891

IUPACmethyl (3S,6S)-6-[[(2S,5S)-7-(2,6-difluorophenoxy)-5-(2-methoxy-2-oxoethyl)-3,6-dioxoheptan-2-yl]carbamoyl]-7-methyl-4-oxo-3-[[(2S)-4-oxo-2-propan-2-ylpentanoyl]amino]octanoate
SMILESCOC(=O)C[C@H](CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)[C@H](CC(=O)OC)NC(=O)[C@@H](CC(C)=O)C(C)C)C(C)C)C(=O)COc1c(F)cccc1F
InChIInChI=1S/C35H48F2N2O11/c1-18(2)23(12-20(5)40)35(47)39-27(16-32(45)49-8)29(42)15-24(19(3)4)34(46)38-21(6)28(41)13-22(14-31(44)48-7)30(43)17-50-33-25(36)10-9-11-26(33)37/h9-11,18-19,21-24,27H,12-17H2,1-8H3,(H,38,46)(H,39,47)/t21-,22-,23-,24-,27-/m0/s1
InChIKeyFCAIQWNSOGGAEP-MEJRXMRQSA-N
MW710.77 g/mol
LogP3.09
Rot. Bonds22

About methyl (3S,6S)-6-[[(2S,5S)-7-(2,6-difluorophenoxy)-5-(2-methoxy-2-oxoethyl)-3,6-dioxoheptan-2-yl]carbamoyl]-7-methyl-4-oxo-3-[[(2S)-4-oxo-2-propan-2-ylpentanoyl]amino]octanoate

methyl (3S,6S)-6-[[(2S,5S)-7-(2,6-difluorophenoxy)-5-(2-methoxy-2-oxoethyl)-3,6-dioxoheptan-2-yl]carbamoyl]-7-methyl-4-oxo-3-[[(2S)-4-oxo-2-propan-2-ylpentanoyl]amino]octanoate (PubChem CID 162211891) has the molecular formula C35H48F2N2O11 and a molecular weight of 710.77 g/mol. Its IUPAC name is methyl (3S,6S)-6-[[(2S,5S)-7-(2,6-difluorophenoxy)-5-(2-methoxy-2-oxoethyl)-3,6-dioxoheptan-2-yl]carbamoyl]-7-methyl-4-oxo-3-[[(2S)-4-oxo-2-propan-2-ylpentanoyl]amino]octanoate.

Molecular Properties

Compound Namemethyl (3S,6S)-6-[[(2S,5S)-7-(2,6-difluorophenoxy)-5-(2-methoxy-2-oxoethyl)-3,6-dioxoheptan-2-yl]carbamoyl]-7-methyl-4-oxo-3-[[(2S)-4-oxo-2-propan-2-ylpentanoyl]amino]octanoate
PubChem CID162211891
Molecular FormulaC35H48F2N2O11
Molecular Weight710.77 g/mol
Exact Mass710.32
IUPAC Namemethyl (3S,6S)-6-[[(2S,5S)-7-(2,6-difluorophenoxy)-5-(2-methoxy-2-oxoethyl)-3,6-dioxoheptan-2-yl]carbamoyl]-7-methyl-4-oxo-3-[[(2S)-4-oxo-2-propan-2-ylpentanoyl]amino]octanoate
SMILESCOC(=O)C[C@H](CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)[C@H](CC(=O)OC)NC(=O)[C@@H](CC(C)=O)C(C)C)C(C)C)C(=O)COc1c(F)cccc1F
InChIInChI=1S/C35H48F2N2O11/c1-18(2)23(12-20(5)40)35(47)39-27(16-32(45)49-8)29(42)15-24(19(3)4)34(46)38-21(6)28(41)13-22(14-31(44)48-7)30(43)17-50-33-25(36)10-9-11-26(33)37/h9-11,18-19,21-24,27H,12-17H2,1-8H3,(H,38,46)(H,39,47)/t21-,22-,23-,24-,27-/m0/s1
InChIKeyFCAIQWNSOGGAEP-MEJRXMRQSA-N
XLogP3.09
TPSA188.31 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.77
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze methyl (3S,6S)-6-[[(2S,5S)-7-(2,6-difluorophenoxy)-5-(2-methoxy-2-oxoethyl)-3,6-dioxoheptan-2-yl]carbamoyl]-7-methyl-4-oxo-3-[[(2S)-4-oxo-2-propan-2-ylpentanoyl]amino]octanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (3S,6S)-3-[[(3S,6R)-7-[[5-(2,6-difluorophenoxy)-1-methoxy-1,4-dioxopentan-3-yl]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]carbamoyl]-7-methyl-5-oxo-6-(quinoline-2-carbonylamino)octanoate
CID 160879079
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
1-(2,6-difluorophenoxy)-3-methylbutan-2-one
CID 81268709
methyl (3S)-3-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
CID 126729026
methyl 6-[[2-[2-[2-[2-(2-fluoroacetyl)oxyethoxy]ethoxy]ethoxymethyl]-3-methylbutanoyl]amino]-5-oxo-3-propanoylheptanoate
CID 162040733
(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
(4S)-5-[[1-[[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 68878514
methyl 2-[2-[(tert-butylamino)methyl]-6-fluorophenoxy]acetate
CID 112610729
3-[[(2S)-2-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 145307741
3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentanoic acid
CID 142122469
methyl 3-(2-fluorophenyl)sulfonylbutanoate
CID 43536491
[[(2R,5S)-5-[[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]amino]-2-methyl-4-oxo-6-phenylhexanoyl]amino]methylboronic acid
CID 153203172

Frequently Asked Questions

What is the IUPAC name of methyl (3S,6S)-6-[[(2S,5S)-7-(2,6-difluorophenoxy)-5-(2-methoxy-2-oxoethyl)-3,6-dioxoheptan-2-yl]carbamoyl]-7-methyl-4-oxo-3-[[(2S)-4-oxo-2-propan-2-ylpentanoyl]amino]octanoate?
The IUPAC name of methyl (3S,6S)-6-[[(2S,5S)-7-(2,6-difluorophenoxy)-5-(2-methoxy-2-oxoethyl)-3,6-dioxoheptan-2-yl]carbamoyl]-7-methyl-4-oxo-3-[[(2S)-4-oxo-2-propan-2-ylpentanoyl]amino]octanoate (CID 162211891) is methyl (3S,6S)-6-[[(2S,5S)-7-(2,6-difluorophenoxy)-5-(2-methoxy-2-oxoethyl)-3,6-dioxoheptan-2-yl]carbamoyl]-7-methyl-4-oxo-3-[[(2S)-4-oxo-2-propan-2-ylpentanoyl]amino]octanoate.
What is the SMILES notation for methyl (3S,6S)-6-[[(2S,5S)-7-(2,6-difluorophenoxy)-5-(2-methoxy-2-oxoethyl)-3,6-dioxoheptan-2-yl]carbamoyl]-7-methyl-4-oxo-3-[[(2S)-4-oxo-2-propan-2-ylpentanoyl]amino]octanoate?
The canonical SMILES for methyl (3S,6S)-6-[[(2S,5S)-7-(2,6-difluorophenoxy)-5-(2-methoxy-2-oxoethyl)-3,6-dioxoheptan-2-yl]carbamoyl]-7-methyl-4-oxo-3-[[(2S)-4-oxo-2-propan-2-ylpentanoyl]amino]octanoate is COC(=O)C[C@H](CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)[C@H](CC(=O)OC)NC(=O)[C@@H](CC(C)=O)C(C)C)C(C)C)C(=O)COc1c(F)cccc1F.
What is the InChIKey of methyl (3S,6S)-6-[[(2S,5S)-7-(2,6-difluorophenoxy)-5-(2-methoxy-2-oxoethyl)-3,6-dioxoheptan-2-yl]carbamoyl]-7-methyl-4-oxo-3-[[(2S)-4-oxo-2-propan-2-ylpentanoyl]amino]octanoate?
The InChIKey is FCAIQWNSOGGAEP-MEJRXMRQSA-N. The full InChI is InChI=1S/C35H48F2N2O11/c1-18(2)23(12-20(5)40)35(47)39-27(16-32(45)49-8)29(42)15-24(19(3)4)34(46)38-21(6)28(41)13-22(14-31(44)48-7)30(43)17-50-33-25(36)10-9-11-26(33)37/h9-11,18-19,21-24,27H,12-17H2,1-8H3,(H,38,46)(H,39,47)/t21-,22-,23-,24-,27-/m0/s1.
What are the key properties of methyl (3S,6S)-6-[[(2S,5S)-7-(2,6-difluorophenoxy)-5-(2-methoxy-2-oxoethyl)-3,6-dioxoheptan-2-yl]carbamoyl]-7-methyl-4-oxo-3-[[(2S)-4-oxo-2-propan-2-ylpentanoyl]amino]octanoate?
methyl (3S,6S)-6-[[(2S,5S)-7-(2,6-difluorophenoxy)-5-(2-methoxy-2-oxoethyl)-3,6-dioxoheptan-2-yl]carbamoyl]-7-methyl-4-oxo-3-[[(2S)-4-oxo-2-propan-2-ylpentanoyl]amino]octanoate has a molecular weight of 710.77 g/mol, XLogP of 3.09, 22 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,6S)-6-[[(2S,5S)-7-(2,6-difluorophenoxy)-5-(2-methoxy-2-oxoethyl)-3,6-dioxoheptan-2-yl]carbamoyl]-7-methyl-4-oxo-3-[[(2S)-4-oxo-2-propan-2-ylpentanoyl]amino]octanoate is sourced from PubChem (CID 162211891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).