(3S)-3-[[(2S)-3-methyl-2-[[2-oxo-2-(2-phenylanilino)acetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

C30H27F4N3O7 — CID 10189236

IUPAC(3S)-3-[[(2S)-3-methyl-2-[[2-oxo-2-(2-phenylanilino)acetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESCC(C)[C@H](NC(=O)C(=O)Nc1ccccc1-c1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C30H27F4N3O7/c1-15(2)26(37-30(43)29(42)35-20-11-7-6-10-17(20)16-8-4-3-5-9-16)28(41)36-21(13-23(39)40)22(38)14-44-27-24(33)18(31)12-19(32)25(27)34/h3-12,15,21,26H,13-14H2,1-2H3,(H,35,42)(H,36,41)(H,37,43)(H,39,40)/t21-,26-/m0/s1
InChIKeyAHFUCLBQQLXIJB-LVXARBLLSA-N
MW617.55 g/mol
LogP3.60
Rot. Bonds12

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

(3S)-3-[[(2S)-3-methyl-2-[[2-oxo-2-(2-phenylanilino)acetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 10189236) has the molecular formula C30H27F4N3O7 and a molecular weight of 617.55 g/mol. Its IUPAC name is (3S)-3-[[(2S)-3-methyl-2-[[2-oxo-2-(2-phenylanilino)acetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-3-methyl-2-[[2-oxo-2-(2-phenylanilino)acetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
PubChem CID10189236
Molecular FormulaC30H27F4N3O7
Molecular Weight617.55 g/mol
Exact Mass617.18
IUPAC Name(3S)-3-[[(2S)-3-methyl-2-[[2-oxo-2-(2-phenylanilino)acetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESCC(C)[C@H](NC(=O)C(=O)Nc1ccccc1-c1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C30H27F4N3O7/c1-15(2)26(37-30(43)29(42)35-20-11-7-6-10-17(20)16-8-4-3-5-9-16)28(41)36-21(13-23(39)40)22(38)14-44-27-24(33)18(31)12-19(32)25(27)34/h3-12,15,21,26H,13-14H2,1-2H3,(H,35,42)(H,36,41)(H,37,43)(H,39,40)/t21-,26-/m0/s1
InChIKeyAHFUCLBQQLXIJB-LVXARBLLSA-N
XLogP3.60
TPSA150.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.55
LogP ≤ 53.60
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 (3S)-3-[[(2S)-3-methyl-2-[[2-oxo-2-(2-phenylanilino)acetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The IUPAC name of (3S)-3-[[(2S)-3-methyl-2-[[2-oxo-2-(2-phenylanilino)acetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 10189236) is (3S)-3-[[(2S)-3-methyl-2-[[2-oxo-2-(2-phenylanilino)acetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-3-methyl-2-[[2-oxo-2-(2-phenylanilino)acetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-3-methyl-2-[[2-oxo-2-(2-phenylanilino)acetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is CC(C)[C@H](NC(=O)C(=O)Nc1ccccc1-c1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F.
What is the InChIKey of (3S)-3-[[(2S)-3-methyl-2-[[2-oxo-2-(2-phenylanilino)acetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The InChIKey is AHFUCLBQQLXIJB-LVXARBLLSA-N. The full InChI is InChI=1S/C30H27F4N3O7/c1-15(2)26(37-30(43)29(42)35-20-11-7-6-10-17(20)16-8-4-3-5-9-16)28(41)36-21(13-23(39)40)22(38)14-44-27-24(33)18(31)12-19(32)25(27)34/h3-12,15,21,26H,13-14H2,1-2H3,(H,35,42)(H,36,41)(H,37,43)(H,39,40)/t21-,26-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-3-methyl-2-[[2-oxo-2-(2-phenylanilino)acetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
(3S)-3-[[(2S)-3-methyl-2-[[2-oxo-2-(2-phenylanilino)acetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 617.55 g/mol, XLogP of 3.60, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-3-methyl-2-[[2-oxo-2-(2-phenylanilino)acetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 10189236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).