3-[[(2S)-3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

C26H25F4N3O6 — CID 20639716

IUPAC3-[[(2S)-3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESCC(C)[C@H](NC(=O)c1cc2ccccc2n1C)C(=O)NC(CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C26H25F4N3O6/c1-12(2)23(32-25(37)18-8-13-6-4-5-7-17(13)33(18)3)26(38)31-16(10-20(35)36)19(34)11-39-24-21(29)14(27)9-15(28)22(24)30/h4-9,12,16,23H,10-11H2,1-3H3,(H,31,38)(H,32,37)(H,35,36)/t16?,23-/m0/s1
InChIKeyLDZGLMASLBGOMJ-KESSSICBSA-N
MW551.49 g/mol
LogP3.10
Rot. Bonds11

About 3-[[(2S)-3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

3-[[(2S)-3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 20639716) has the molecular formula C26H25F4N3O6 and a molecular weight of 551.49 g/mol. Its IUPAC name is 3-[[(2S)-3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

Molecular Properties

Compound Name3-[[(2S)-3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
PubChem CID20639716
Molecular FormulaC26H25F4N3O6
Molecular Weight551.49 g/mol
Exact Mass551.17
IUPAC Name3-[[(2S)-3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESCC(C)[C@H](NC(=O)c1cc2ccccc2n1C)C(=O)NC(CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C26H25F4N3O6/c1-12(2)23(32-25(37)18-8-13-6-4-5-7-17(13)33(18)3)26(38)31-16(10-20(35)36)19(34)11-39-24-21(29)14(27)9-15(28)22(24)30/h4-9,12,16,23H,10-11H2,1-3H3,(H,31,38)(H,32,37)(H,35,36)/t16?,23-/m0/s1
InChIKeyLDZGLMASLBGOMJ-KESSSICBSA-N
XLogP3.10
TPSA126.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.49
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The IUPAC name of 3-[[(2S)-3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 20639716) is 3-[[(2S)-3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.
What is the SMILES notation for 3-[[(2S)-3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The canonical SMILES for 3-[[(2S)-3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is CC(C)[C@H](NC(=O)c1cc2ccccc2n1C)C(=O)NC(CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F.
What is the InChIKey of 3-[[(2S)-3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The InChIKey is LDZGLMASLBGOMJ-KESSSICBSA-N. The full InChI is InChI=1S/C26H25F4N3O6/c1-12(2)23(32-25(37)18-8-13-6-4-5-7-17(13)33(18)3)26(38)31-16(10-20(35)36)19(34)11-39-24-21(29)14(27)9-15(28)22(24)30/h4-9,12,16,23H,10-11H2,1-3H3,(H,31,38)(H,32,37)(H,35,36)/t16?,23-/m0/s1.
What are the key properties of 3-[[(2S)-3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
3-[[(2S)-3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 551.49 g/mol, XLogP of 3.10, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 20639716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).