(3S)-3-[[(2S)-2-[(5-cyclononylcyclooctanecarbonyl)amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

C32H44F4N2O6 — CID 166806866

IUPAC(3S)-3-[[(2S)-2-[(5-cyclononylcyclooctanecarbonyl)amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESC[C@H](NC(=O)C1CCCC(C2CCCCCCCC2)CCC1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C32H44F4N2O6/c1-19(37-32(43)22-14-8-12-21(13-9-15-22)20-10-6-4-2-3-5-7-11-20)31(42)38-25(17-27(40)41)26(39)18-44-30-28(35)23(33)16-24(34)29(30)36/h16,19-22,25H,2-15,17-18H2,1H3,(H,37,43)(H,38,42)(H,40,41)/t19-,21?,22?,25-/m0/s1
InChIKeyUAAVTSWUPGLYDP-YQVATOMWSA-N
MW628.70 g/mol
LogP5.99
Rot. Bonds11

About (3S)-3-[[(2S)-2-[(5-cyclononylcyclooctanecarbonyl)amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

(3S)-3-[[(2S)-2-[(5-cyclononylcyclooctanecarbonyl)amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 166806866) has the molecular formula C32H44F4N2O6 and a molecular weight of 628.70 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[(5-cyclononylcyclooctanecarbonyl)amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-[(5-cyclononylcyclooctanecarbonyl)amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
PubChem CID166806866
Molecular FormulaC32H44F4N2O6
Molecular Weight628.70 g/mol
Exact Mass628.31
IUPAC Name(3S)-3-[[(2S)-2-[(5-cyclononylcyclooctanecarbonyl)amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESC[C@H](NC(=O)C1CCCC(C2CCCCCCCC2)CCC1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C32H44F4N2O6/c1-19(37-32(43)22-14-8-12-21(13-9-15-22)20-10-6-4-2-3-5-7-11-20)31(42)38-25(17-27(40)41)26(39)18-44-30-28(35)23(33)16-24(34)29(30)36/h16,19-22,25H,2-15,17-18H2,1H3,(H,37,43)(H,38,42)(H,40,41)/t19-,21?,22?,25-/m0/s1
InChIKeyUAAVTSWUPGLYDP-YQVATOMWSA-N
XLogP5.99
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.70
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S)-3-[[(2S)-2-[(5-cyclononylcyclooctanecarbonyl)amino]propanoyl]amino]-4-oxo-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)-3-[[(2S)-2-[(5-cyclononylcyclooctanecarbonyl)amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-[(5-cyclononylcyclooctanecarbonyl)amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 166806866) is (3S)-3-[[(2S)-2-[(5-cyclononylcyclooctanecarbonyl)amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-[(5-cyclononylcyclooctanecarbonyl)amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-[(5-cyclononylcyclooctanecarbonyl)amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is C[C@H](NC(=O)C1CCCC(C2CCCCCCCC2)CCC1)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)-2-[(5-cyclononylcyclooctanecarbonyl)amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The InChIKey is UAAVTSWUPGLYDP-YQVATOMWSA-N. The full InChI is InChI=1S/C32H44F4N2O6/c1-19(37-32(43)22-14-8-12-21(13-9-15-22)20-10-6-4-2-3-5-7-11-20)31(42)38-25(17-27(40)41)26(39)18-44-30-28(35)23(33)16-24(34)29(30)36/h16,19-22,25H,2-15,17-18H2,1H3,(H,37,43)(H,38,42)(H,40,41)/t19-,21?,22?,25-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-[(5-cyclononylcyclooctanecarbonyl)amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
(3S)-3-[[(2S)-2-[(5-cyclononylcyclooctanecarbonyl)amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 628.70 g/mol, XLogP of 5.99, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-[(5-cyclononylcyclooctanecarbonyl)amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 166806866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).