5,7-difluoro-3,9-bis[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4,6,8-trioxoundecanedioic acid

C37H44F2N4O13 — CID 135364565

IUPAC5,7-difluoro-3,9-bis[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4,6,8-trioxoundecanedioic acid
SMILESCC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(CC(=O)O)C(=O)C(F)C(=O)C(F)C(=O)C(CC(=O)O)NC(=O)C(NC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C37H44F2N4O13/c1-19(2)29(42-36(53)55-17-21-11-7-5-8-12-21)34(51)40-23(15-25(44)45)31(48)27(38)33(50)28(39)32(49)24(16-26(46)47)41-35(52)30(20(3)4)43-37(54)56-18-22-13-9-6-10-14-22/h5-14,19-20,23-24,27-30H,15-18H2,1-4H3,(H,40,51)(H,41,52)(H,42,53)(H,43,54)(H,44,45)(H,46,47)
InChIKeyBAPOWDXWNVQHAK-UHFFFAOYSA-N
MW790.77 g/mol
LogP2.19
Rot. Bonds22

About 5,7-difluoro-3,9-bis[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4,6,8-trioxoundecanedioic acid

5,7-difluoro-3,9-bis[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4,6,8-trioxoundecanedioic acid (PubChem CID 135364565) has the molecular formula C37H44F2N4O13 and a molecular weight of 790.77 g/mol. Its IUPAC name is 5,7-difluoro-3,9-bis[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4,6,8-trioxoundecanedioic acid.

Molecular Properties

Compound Name5,7-difluoro-3,9-bis[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4,6,8-trioxoundecanedioic acid
PubChem CID135364565
Molecular FormulaC37H44F2N4O13
Molecular Weight790.77 g/mol
Exact Mass790.29
IUPAC Name5,7-difluoro-3,9-bis[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4,6,8-trioxoundecanedioic acid
SMILESCC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(CC(=O)O)C(=O)C(F)C(=O)C(F)C(=O)C(CC(=O)O)NC(=O)C(NC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C37H44F2N4O13/c1-19(2)29(42-36(53)55-17-21-11-7-5-8-12-21)34(51)40-23(15-25(44)45)31(48)27(38)33(50)28(39)32(49)24(16-26(46)47)41-35(52)30(20(3)4)43-37(54)56-18-22-13-9-6-10-14-22/h5-14,19-20,23-24,27-30H,15-18H2,1-4H3,(H,40,51)(H,41,52)(H,42,53)(H,43,54)(H,44,45)(H,46,47)
InChIKeyBAPOWDXWNVQHAK-UHFFFAOYSA-N
XLogP2.19
TPSA260.67 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500790.77
LogP ≤ 52.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 5,7-difluoro-3,9-bis[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4,6,8-trioxoundecanedioic acid with MolForge

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Related Compounds

5-fluoro-3-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxopentanoic acid
CID 133109194
6-fluoro-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4,5-dioxohexanoic acid
CID 87754234
(3S)-4-(fluoromethoxy)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 102069775
benzyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 15929373
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
benzyl (3R)-4-amino-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxobutanoate
CID 26794712
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
benzyl N-[(2R)-1-[[(2R)-1-hydrazinyl-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 154094352
methyl 5-fluoro-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxopentanoate
CID 10318568
benzyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]butan-2-yl]carbamate
CID 70956192
[(3S)-4-carboxy-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-oxobutoxy]-oxo-phenylphosphanium
CID 10458787
benzyl N-[(2S)-1-[[1-(dimethylamino)-5-fluoro-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 11384295

Frequently Asked Questions

What is the IUPAC name of 5,7-difluoro-3,9-bis[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4,6,8-trioxoundecanedioic acid?
The IUPAC name of 5,7-difluoro-3,9-bis[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4,6,8-trioxoundecanedioic acid (CID 135364565) is 5,7-difluoro-3,9-bis[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4,6,8-trioxoundecanedioic acid.
What is the SMILES notation for 5,7-difluoro-3,9-bis[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4,6,8-trioxoundecanedioic acid?
The canonical SMILES for 5,7-difluoro-3,9-bis[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4,6,8-trioxoundecanedioic acid is CC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(CC(=O)O)C(=O)C(F)C(=O)C(F)C(=O)C(CC(=O)O)NC(=O)C(NC(=O)OCc1ccccc1)C(C)C.
What is the InChIKey of 5,7-difluoro-3,9-bis[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4,6,8-trioxoundecanedioic acid?
The InChIKey is BAPOWDXWNVQHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44F2N4O13/c1-19(2)29(42-36(53)55-17-21-11-7-5-8-12-21)34(51)40-23(15-25(44)45)31(48)27(38)33(50)28(39)32(49)24(16-26(46)47)41-35(52)30(20(3)4)43-37(54)56-18-22-13-9-6-10-14-22/h5-14,19-20,23-24,27-30H,15-18H2,1-4H3,(H,40,51)(H,41,52)(H,42,53)(H,43,54)(H,44,45)(H,46,47).
What are the key properties of 5,7-difluoro-3,9-bis[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4,6,8-trioxoundecanedioic acid?
5,7-difluoro-3,9-bis[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4,6,8-trioxoundecanedioic acid has a molecular weight of 790.77 g/mol, XLogP of 2.19, 22 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-difluoro-3,9-bis[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4,6,8-trioxoundecanedioic acid is sourced from PubChem (CID 135364565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).