4-[[(5S,6R,7S,8R)-9-[[4,7-dioxo-5-[(2,2,2-trifluoroacetyl)amino]octyl]amino]-5,6,7,8-tetrahydroxy-4,9-dioxononyl]amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid

C25H34F6N4O13 — CID 159209339

IUPAC4-[[(5S,6R,7S,8R)-9-[[4,7-dioxo-5-[(2,2,2-trifluoroacetyl)amino]octyl]amino]-5,6,7,8-tetrahydroxy-4,9-dioxononyl]amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid
SMILESCC(=O)CC(NC(=O)C(F)(F)F)C(=O)CCCNC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)CCCNC(=O)C(CC(=O)O)NC(=O)C(F)(F)F
InChIInChI=1S/C25H34F6N4O13/c1-10(36)8-11(34-22(47)24(26,27)28)13(37)4-2-7-33-21(46)19(44)18(43)17(42)16(41)14(38)5-3-6-32-20(45)12(9-15(39)40)35-23(48)25(29,30)31/h11-12,16-19,41-44H,2-9H2,1H3,(H,32,45)(H,33,46)(H,34,47)(H,35,48)(H,39,40)/t11?,12?,16-,17+,18+,19-/m1/s1
InChIKeyKQHFTTHRZQWUHV-ANLJZXBKSA-N
MW712.55 g/mol
LogP-3.09
Rot. Bonds21

About 4-[[(5S,6R,7S,8R)-9-[[4,7-dioxo-5-[(2,2,2-trifluoroacetyl)amino]octyl]amino]-5,6,7,8-tetrahydroxy-4,9-dioxononyl]amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid

4-[[(5S,6R,7S,8R)-9-[[4,7-dioxo-5-[(2,2,2-trifluoroacetyl)amino]octyl]amino]-5,6,7,8-tetrahydroxy-4,9-dioxononyl]amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid (PubChem CID 159209339) has the molecular formula C25H34F6N4O13 and a molecular weight of 712.55 g/mol. Its IUPAC name is 4-[[(5S,6R,7S,8R)-9-[[4,7-dioxo-5-[(2,2,2-trifluoroacetyl)amino]octyl]amino]-5,6,7,8-tetrahydroxy-4,9-dioxononyl]amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[[(5S,6R,7S,8R)-9-[[4,7-dioxo-5-[(2,2,2-trifluoroacetyl)amino]octyl]amino]-5,6,7,8-tetrahydroxy-4,9-dioxononyl]amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid
PubChem CID159209339
Molecular FormulaC25H34F6N4O13
Molecular Weight712.55 g/mol
Exact Mass712.20
IUPAC Name4-[[(5S,6R,7S,8R)-9-[[4,7-dioxo-5-[(2,2,2-trifluoroacetyl)amino]octyl]amino]-5,6,7,8-tetrahydroxy-4,9-dioxononyl]amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid
SMILESCC(=O)CC(NC(=O)C(F)(F)F)C(=O)CCCNC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)CCCNC(=O)C(CC(=O)O)NC(=O)C(F)(F)F
InChIInChI=1S/C25H34F6N4O13/c1-10(36)8-11(34-22(47)24(26,27)28)13(37)4-2-7-33-21(46)19(44)18(43)17(42)16(41)14(38)5-3-6-32-20(45)12(9-15(39)40)35-23(48)25(29,30)31/h11-12,16-19,41-44H,2-9H2,1H3,(H,32,45)(H,33,46)(H,34,47)(H,35,48)(H,39,40)/t11?,12?,16-,17+,18+,19-/m1/s1
InChIKeyKQHFTTHRZQWUHV-ANLJZXBKSA-N
XLogP-3.09
TPSA285.83 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500712.55
LogP ≤ 5-3.09
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[(5S,6R,7S,8R)-9-[[4,7-dioxo-5-[(2,2,2-trifluoroacetyl)amino]octyl]amino]-5,6,7,8-tetrahydroxy-4,9-dioxononyl]amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid with MolForge

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Related Compounds

(3R)-3-amino-7-[[(2R,3S,4R,5S)-9-[[(2R)-2-amino-3-carboxypropanoyl]amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxoheptanoic acid;7-[[(2R,3S,4R,5S)-9-[[3-carboxy-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]heptanoic acid;methane
CID 157188385
(2S)-2-methyl-N-[(15S)-15-methyl-14,17-dioxooctadecyl]-4-oxopentanamide
CID 158588824
11-[[(2S)-3-carboxy-2-(2-methylpropanoylamino)propanoyl]amino]undecanoic acid
CID 170598258
4-(2,4-dimethylpent-4-enoylamino)butanoic acid
CID 120684446
3-methyl-4-oxo-4-(6-oxoheptylamino)butanoic acid
CID 129183093
2-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]butanedioic acid
CID 88966323
4-(2-aminopropanoylamino)butanoic acid;2,2,2-trifluoroacetic acid
CID 175163069
5-oxo-5-propan-2-yloxy-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
CID 14440518
(2R,5S)-5-amino-N-[(15S)-15-[[(2S)-2-amino-4-oxopentanoyl]amino]-14,17-dioxooctadecyl]-4,7-dioxo-2-(2-oxopropyl)octanamide
CID 157433511
(2S,3R,4S,5R)-N,N'-bis(2-aminoethyl)-2,3,4,5-tetrahydroxyhexanediamide
CID 59188977
(2S)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 79006992
4-(2,2-difluorobutanoylamino)butanoic acid
CID 89018957

Frequently Asked Questions

What is the IUPAC name of 4-[[(5S,6R,7S,8R)-9-[[4,7-dioxo-5-[(2,2,2-trifluoroacetyl)amino]octyl]amino]-5,6,7,8-tetrahydroxy-4,9-dioxononyl]amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The IUPAC name of 4-[[(5S,6R,7S,8R)-9-[[4,7-dioxo-5-[(2,2,2-trifluoroacetyl)amino]octyl]amino]-5,6,7,8-tetrahydroxy-4,9-dioxononyl]amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid (CID 159209339) is 4-[[(5S,6R,7S,8R)-9-[[4,7-dioxo-5-[(2,2,2-trifluoroacetyl)amino]octyl]amino]-5,6,7,8-tetrahydroxy-4,9-dioxononyl]amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid.
What is the SMILES notation for 4-[[(5S,6R,7S,8R)-9-[[4,7-dioxo-5-[(2,2,2-trifluoroacetyl)amino]octyl]amino]-5,6,7,8-tetrahydroxy-4,9-dioxononyl]amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The canonical SMILES for 4-[[(5S,6R,7S,8R)-9-[[4,7-dioxo-5-[(2,2,2-trifluoroacetyl)amino]octyl]amino]-5,6,7,8-tetrahydroxy-4,9-dioxononyl]amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid is CC(=O)CC(NC(=O)C(F)(F)F)C(=O)CCCNC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)CCCNC(=O)C(CC(=O)O)NC(=O)C(F)(F)F.
What is the InChIKey of 4-[[(5S,6R,7S,8R)-9-[[4,7-dioxo-5-[(2,2,2-trifluoroacetyl)amino]octyl]amino]-5,6,7,8-tetrahydroxy-4,9-dioxononyl]amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The InChIKey is KQHFTTHRZQWUHV-ANLJZXBKSA-N. The full InChI is InChI=1S/C25H34F6N4O13/c1-10(36)8-11(34-22(47)24(26,27)28)13(37)4-2-7-33-21(46)19(44)18(43)17(42)16(41)14(38)5-3-6-32-20(45)12(9-15(39)40)35-23(48)25(29,30)31/h11-12,16-19,41-44H,2-9H2,1H3,(H,32,45)(H,33,46)(H,34,47)(H,35,48)(H,39,40)/t11?,12?,16-,17+,18+,19-/m1/s1.
What are the key properties of 4-[[(5S,6R,7S,8R)-9-[[4,7-dioxo-5-[(2,2,2-trifluoroacetyl)amino]octyl]amino]-5,6,7,8-tetrahydroxy-4,9-dioxononyl]amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
4-[[(5S,6R,7S,8R)-9-[[4,7-dioxo-5-[(2,2,2-trifluoroacetyl)amino]octyl]amino]-5,6,7,8-tetrahydroxy-4,9-dioxononyl]amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid has a molecular weight of 712.55 g/mol, XLogP of -3.09, 21 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5S,6R,7S,8R)-9-[[4,7-dioxo-5-[(2,2,2-trifluoroacetyl)amino]octyl]amino]-5,6,7,8-tetrahydroxy-4,9-dioxononyl]amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid is sourced from PubChem (CID 159209339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).