(3S)-4-oxo-3-[[(2S)-2-[[2-oxo-2-[2-(1H-pyrrol-2-yl)anilino]acetyl]amino]propanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

C26H22F4N4O7 — CID 11512588

IUPAC(3S)-4-oxo-3-[[(2S)-2-[[2-oxo-2-[2-(1H-pyrrol-2-yl)anilino]acetyl]amino]propanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESC[C@H](NC(=O)C(=O)Nc1ccccc1-c1ccc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C26H22F4N4O7/c1-12(32-25(39)26(40)33-17-6-3-2-5-13(17)16-7-4-8-31-16)24(38)34-18(10-20(36)37)19(35)11-41-23-21(29)14(27)9-15(28)22(23)30/h2-9,12,18,31H,10-11H2,1H3,(H,32,39)(H,33,40)(H,34,38)(H,36,37)/t12-,18-/m0/s1
InChIKeyHCJYZSJEOAHRPG-SGTLLEGYSA-N
MW578.48 g/mol
LogP2.29
Rot. Bonds11

About (3S)-4-oxo-3-[[(2S)-2-[[2-oxo-2-[2-(1H-pyrrol-2-yl)anilino]acetyl]amino]propanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

(3S)-4-oxo-3-[[(2S)-2-[[2-oxo-2-[2-(1H-pyrrol-2-yl)anilino]acetyl]amino]propanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 11512588) has the molecular formula C26H22F4N4O7 and a molecular weight of 578.48 g/mol. Its IUPAC name is (3S)-4-oxo-3-[[(2S)-2-[[2-oxo-2-[2-(1H-pyrrol-2-yl)anilino]acetyl]amino]propanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

Molecular Properties

Compound Name(3S)-4-oxo-3-[[(2S)-2-[[2-oxo-2-[2-(1H-pyrrol-2-yl)anilino]acetyl]amino]propanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
PubChem CID11512588
Molecular FormulaC26H22F4N4O7
Molecular Weight578.48 g/mol
Exact Mass578.14
IUPAC Name(3S)-4-oxo-3-[[(2S)-2-[[2-oxo-2-[2-(1H-pyrrol-2-yl)anilino]acetyl]amino]propanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESC[C@H](NC(=O)C(=O)Nc1ccccc1-c1ccc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C26H22F4N4O7/c1-12(32-25(39)26(40)33-17-6-3-2-5-13(17)16-7-4-8-31-16)24(38)34-18(10-20(36)37)19(35)11-41-23-21(29)14(27)9-15(28)22(23)30/h2-9,12,18,31H,10-11H2,1H3,(H,32,39)(H,33,40)(H,34,38)(H,36,37)/t12-,18-/m0/s1
InChIKeyHCJYZSJEOAHRPG-SGTLLEGYSA-N
XLogP2.29
TPSA166.69 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.48
LogP ≤ 52.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S)-4-oxo-3-[[(2S)-2-[[2-oxo-2-[2-(1H-pyrrol-2-yl)anilino]acetyl]amino]propanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-4-oxo-3-[[(2S)-2-[[2-oxo-2-[2-(1H-pyrrol-2-yl)anilino]acetyl]amino]propanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The IUPAC name of (3S)-4-oxo-3-[[(2S)-2-[[2-oxo-2-[2-(1H-pyrrol-2-yl)anilino]acetyl]amino]propanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 11512588) is (3S)-4-oxo-3-[[(2S)-2-[[2-oxo-2-[2-(1H-pyrrol-2-yl)anilino]acetyl]amino]propanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.
What is the SMILES notation for (3S)-4-oxo-3-[[(2S)-2-[[2-oxo-2-[2-(1H-pyrrol-2-yl)anilino]acetyl]amino]propanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The canonical SMILES for (3S)-4-oxo-3-[[(2S)-2-[[2-oxo-2-[2-(1H-pyrrol-2-yl)anilino]acetyl]amino]propanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is C[C@H](NC(=O)C(=O)Nc1ccccc1-c1ccc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F.
What is the InChIKey of (3S)-4-oxo-3-[[(2S)-2-[[2-oxo-2-[2-(1H-pyrrol-2-yl)anilino]acetyl]amino]propanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The InChIKey is HCJYZSJEOAHRPG-SGTLLEGYSA-N. The full InChI is InChI=1S/C26H22F4N4O7/c1-12(32-25(39)26(40)33-17-6-3-2-5-13(17)16-7-4-8-31-16)24(38)34-18(10-20(36)37)19(35)11-41-23-21(29)14(27)9-15(28)22(23)30/h2-9,12,18,31H,10-11H2,1H3,(H,32,39)(H,33,40)(H,34,38)(H,36,37)/t12-,18-/m0/s1.
What are the key properties of (3S)-4-oxo-3-[[(2S)-2-[[2-oxo-2-[2-(1H-pyrrol-2-yl)anilino]acetyl]amino]propanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
(3S)-4-oxo-3-[[(2S)-2-[[2-oxo-2-[2-(1H-pyrrol-2-yl)anilino]acetyl]amino]propanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 578.48 g/mol, XLogP of 2.29, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-oxo-3-[[(2S)-2-[[2-oxo-2-[2-(1H-pyrrol-2-yl)anilino]acetyl]amino]propanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 11512588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).