(5S)-5-[[(2S)-2-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]propanoyl]amino]-6-oxo-7-(2,3,5,6-tetrafluorophenoxy)heptanoic acid

C24H21F6N3O7 — CID 155090091

IUPAC(5S)-5-[[(2S)-2-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]propanoyl]amino]-6-oxo-7-(2,3,5,6-tetrafluorophenoxy)heptanoic acid
SMILESC[C@H](NC(=O)C(=O)Nc1c(F)cccc1F)C(=O)N[C@@H](CCCC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C24H21F6N3O7/c1-10(31-23(38)24(39)33-20-11(25)4-2-5-12(20)26)22(37)32-15(6-3-7-17(35)36)16(34)9-40-21-18(29)13(27)8-14(28)19(21)30/h2,4-5,8,10,15H,3,6-7,9H2,1H3,(H,31,38)(H,32,37)(H,33,39)(H,35,36)/t10-,15-/m0/s1
InChIKeyYOTBLGHOTSAUJO-BONVTDFDSA-N
MW577.43 g/mol
LogP2.35
Rot. Bonds12

About (5S)-5-[[(2S)-2-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]propanoyl]amino]-6-oxo-7-(2,3,5,6-tetrafluorophenoxy)heptanoic acid

(5S)-5-[[(2S)-2-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]propanoyl]amino]-6-oxo-7-(2,3,5,6-tetrafluorophenoxy)heptanoic acid (PubChem CID 155090091) has the molecular formula C24H21F6N3O7 and a molecular weight of 577.43 g/mol. Its IUPAC name is (5S)-5-[[(2S)-2-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]propanoyl]amino]-6-oxo-7-(2,3,5,6-tetrafluorophenoxy)heptanoic acid.

Molecular Properties

Compound Name(5S)-5-[[(2S)-2-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]propanoyl]amino]-6-oxo-7-(2,3,5,6-tetrafluorophenoxy)heptanoic acid
PubChem CID155090091
Molecular FormulaC24H21F6N3O7
Molecular Weight577.43 g/mol
Exact Mass577.13
IUPAC Name(5S)-5-[[(2S)-2-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]propanoyl]amino]-6-oxo-7-(2,3,5,6-tetrafluorophenoxy)heptanoic acid
SMILESC[C@H](NC(=O)C(=O)Nc1c(F)cccc1F)C(=O)N[C@@H](CCCC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C24H21F6N3O7/c1-10(31-23(38)24(39)33-20-11(25)4-2-5-12(20)26)22(37)32-15(6-3-7-17(35)36)16(34)9-40-21-18(29)13(27)8-14(28)19(21)30/h2,4-5,8,10,15H,3,6-7,9H2,1H3,(H,31,38)(H,32,37)(H,33,39)(H,35,36)/t10-,15-/m0/s1
InChIKeyYOTBLGHOTSAUJO-BONVTDFDSA-N
XLogP2.35
TPSA150.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.43
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[(2S)-2-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]propanoyl]amino]-6-oxo-7-(2,3,5,6-tetrafluorophenoxy)heptanoic acid?
The IUPAC name of (5S)-5-[[(2S)-2-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]propanoyl]amino]-6-oxo-7-(2,3,5,6-tetrafluorophenoxy)heptanoic acid (CID 155090091) is (5S)-5-[[(2S)-2-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]propanoyl]amino]-6-oxo-7-(2,3,5,6-tetrafluorophenoxy)heptanoic acid.
What is the SMILES notation for (5S)-5-[[(2S)-2-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]propanoyl]amino]-6-oxo-7-(2,3,5,6-tetrafluorophenoxy)heptanoic acid?
The canonical SMILES for (5S)-5-[[(2S)-2-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]propanoyl]amino]-6-oxo-7-(2,3,5,6-tetrafluorophenoxy)heptanoic acid is C[C@H](NC(=O)C(=O)Nc1c(F)cccc1F)C(=O)N[C@@H](CCCC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F.
What is the InChIKey of (5S)-5-[[(2S)-2-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]propanoyl]amino]-6-oxo-7-(2,3,5,6-tetrafluorophenoxy)heptanoic acid?
The InChIKey is YOTBLGHOTSAUJO-BONVTDFDSA-N. The full InChI is InChI=1S/C24H21F6N3O7/c1-10(31-23(38)24(39)33-20-11(25)4-2-5-12(20)26)22(37)32-15(6-3-7-17(35)36)16(34)9-40-21-18(29)13(27)8-14(28)19(21)30/h2,4-5,8,10,15H,3,6-7,9H2,1H3,(H,31,38)(H,32,37)(H,33,39)(H,35,36)/t10-,15-/m0/s1.
What are the key properties of (5S)-5-[[(2S)-2-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]propanoyl]amino]-6-oxo-7-(2,3,5,6-tetrafluorophenoxy)heptanoic acid?
(5S)-5-[[(2S)-2-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]propanoyl]amino]-6-oxo-7-(2,3,5,6-tetrafluorophenoxy)heptanoic acid has a molecular weight of 577.43 g/mol, XLogP of 2.35, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[(2S)-2-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]propanoyl]amino]-6-oxo-7-(2,3,5,6-tetrafluorophenoxy)heptanoic acid is sourced from PubChem (CID 155090091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).