(2S)-2-amino-6-[[(2S)-2-[[2-[4-[(2S)-2-carboxy-2-[[2-[(6-fluoropyridine-3-carbonyl)amino]acetyl]amino]ethyl]phenoxy]acetyl]amino]-3-phenylpropanoyl]amino]hexanoic acid

C34H39FN6O9 — CID 130196006

IUPAC(2S)-2-amino-6-[[(2S)-2-[[2-[4-[(2S)-2-carboxy-2-[[2-[(6-fluoropyridine-3-carbonyl)amino]acetyl]amino]ethyl]phenoxy]acetyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
SMILESN[C@@H](CCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)COc1ccc(C[C@H](NC(=O)CNC(=O)c2ccc(F)nc2)C(=O)O)cc1)C(=O)O
InChIInChI=1S/C34H39FN6O9/c35-28-14-11-23(18-38-28)31(44)39-19-29(42)41-27(34(48)49)17-22-9-12-24(13-10-22)50-20-30(43)40-26(16-21-6-2-1-3-7-21)32(45)37-15-5-4-8-25(36)33(46)47/h1-3,6-7,9-14,18,25-27H,4-5,8,15-17,19-20,36H2,(H,37,45)(H,39,44)(H,40,43)(H,41,42)(H,46,47)(H,48,49)/t25-,26-,27-/m0/s1
InChIKeyCEONXAFEUWDMKP-QKDODKLFSA-N
MW694.72 g/mol
LogP0.57
Rot. Bonds20

About (2S)-2-amino-6-[[(2S)-2-[[2-[4-[(2S)-2-carboxy-2-[[2-[(6-fluoropyridine-3-carbonyl)amino]acetyl]amino]ethyl]phenoxy]acetyl]amino]-3-phenylpropanoyl]amino]hexanoic acid

(2S)-2-amino-6-[[(2S)-2-[[2-[4-[(2S)-2-carboxy-2-[[2-[(6-fluoropyridine-3-carbonyl)amino]acetyl]amino]ethyl]phenoxy]acetyl]amino]-3-phenylpropanoyl]amino]hexanoic acid (PubChem CID 130196006) has the molecular formula C34H39FN6O9 and a molecular weight of 694.72 g/mol. Its IUPAC name is (2S)-2-amino-6-[[(2S)-2-[[2-[4-[(2S)-2-carboxy-2-[[2-[(6-fluoropyridine-3-carbonyl)amino]acetyl]amino]ethyl]phenoxy]acetyl]amino]-3-phenylpropanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-[[(2S)-2-[[2-[4-[(2S)-2-carboxy-2-[[2-[(6-fluoropyridine-3-carbonyl)amino]acetyl]amino]ethyl]phenoxy]acetyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
PubChem CID130196006
Molecular FormulaC34H39FN6O9
Molecular Weight694.72 g/mol
Exact Mass694.28
IUPAC Name(2S)-2-amino-6-[[(2S)-2-[[2-[4-[(2S)-2-carboxy-2-[[2-[(6-fluoropyridine-3-carbonyl)amino]acetyl]amino]ethyl]phenoxy]acetyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
SMILESN[C@@H](CCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)COc1ccc(C[C@H](NC(=O)CNC(=O)c2ccc(F)nc2)C(=O)O)cc1)C(=O)O
InChIInChI=1S/C34H39FN6O9/c35-28-14-11-23(18-38-28)31(44)39-19-29(42)41-27(34(48)49)17-22-9-12-24(13-10-22)50-20-30(43)40-26(16-21-6-2-1-3-7-21)32(45)37-15-5-4-8-25(36)33(46)47/h1-3,6-7,9-14,18,25-27H,4-5,8,15-17,19-20,36H2,(H,37,45)(H,39,44)(H,40,43)(H,41,42)(H,46,47)(H,48,49)/t25-,26-,27-/m0/s1
InChIKeyCEONXAFEUWDMKP-QKDODKLFSA-N
XLogP0.57
TPSA239.14 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.72
LogP ≤ 50.57
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-amino-6-[[(2S)-2-[[2-[4-[(2S)-2-carboxy-2-[[2-[(6-fluoropyridine-3-carbonyl)amino]acetyl]amino]ethyl]phenoxy]acetyl]amino]-3-phenylpropanoyl]amino]hexanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

(2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[2-[4-[(2S)-2-carboxy-2-[[2-[[(2E,4E)-5-fluoro-2-methyl-5-(methylideneamino)penta-2,4-dienoyl]amino]acetyl]amino]ethyl]phenoxy]acetyl]amino]-3-phenylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 130197739
(2R)-2-[(2-phenoxyacetyl)amino]-3-phenylpropanoic acid
CID 699216
2-(4-fluorophenoxy)-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 7818065
(2S)-2-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-phenylpropanoic acid
CID 95066415
2-(4-acetylphenoxy)-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 7763916
2-[[2-(4-acetyloxyphenoxy)acetyl]amino]-3-phenylpropanoic acid
CID 23218299
2-[[1-carboxy-5-[[2-[[4-[[[3-carboxy-2-[[4-carboxy-2-[(6-(18F)fluoropyridine-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]methyl]benzoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 135208978
(2S)-5-[[(2S)-5-[[[(2S)-1,5-dioxo-1,5-bis(phenylmethoxy)pentan-2-yl]amino]-phenylmethoxyphosphoryl]oxy-1-oxo-1-phenylmethoxypentan-2-yl]amino]-2-[6-[(6-(18F)fluoropyridine-3-carbonyl)amino]hexanoylamino]-5-oxopentanoic acid
CID 86295453
2-[[1-carboxy-5-[[2-[[4-[[[2-carboxy-2-[[4-carboxy-2-[(6-(18F)fluoropyridine-3-carbonyl)amino]butanoyl]amino]acetyl]amino]methyl]benzoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 135208958
(2S)-5-[[(2S)-5-[[[(2S)-1,5-dioxo-1,5-bis(phenylmethoxy)pentan-2-yl]amino]-phenylmethoxyphosphoryl]oxy-1-oxo-1-phenylmethoxypentan-2-yl]amino]-2-[6-[(6-fluoropyridine-3-carbonyl)amino]hexanoylamino]-5-oxopentanoic acid
CID 86295663
tert-butyl (2S)-2-[[2-[(2-iodobenzoyl)amino]acetyl]amino]-3-[4-[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-[5-(propylcarbamoylamino)pentylamino]propan-2-yl]amino]ethoxy]phenyl]propanoate
CID 175844395
N-[(2R)-3-oxo-1-phenylbutan-2-yl]-2-(4-phenylmethoxyphenoxy)acetamide
CID 7950524

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-[[(2S)-2-[[2-[4-[(2S)-2-carboxy-2-[[2-[(6-fluoropyridine-3-carbonyl)amino]acetyl]amino]ethyl]phenoxy]acetyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-amino-6-[[(2S)-2-[[2-[4-[(2S)-2-carboxy-2-[[2-[(6-fluoropyridine-3-carbonyl)amino]acetyl]amino]ethyl]phenoxy]acetyl]amino]-3-phenylpropanoyl]amino]hexanoic acid (CID 130196006) is (2S)-2-amino-6-[[(2S)-2-[[2-[4-[(2S)-2-carboxy-2-[[2-[(6-fluoropyridine-3-carbonyl)amino]acetyl]amino]ethyl]phenoxy]acetyl]amino]-3-phenylpropanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-[[(2S)-2-[[2-[4-[(2S)-2-carboxy-2-[[2-[(6-fluoropyridine-3-carbonyl)amino]acetyl]amino]ethyl]phenoxy]acetyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-amino-6-[[(2S)-2-[[2-[4-[(2S)-2-carboxy-2-[[2-[(6-fluoropyridine-3-carbonyl)amino]acetyl]amino]ethyl]phenoxy]acetyl]amino]-3-phenylpropanoyl]amino]hexanoic acid is N[C@@H](CCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)COc1ccc(C[C@H](NC(=O)CNC(=O)c2ccc(F)nc2)C(=O)O)cc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-6-[[(2S)-2-[[2-[4-[(2S)-2-carboxy-2-[[2-[(6-fluoropyridine-3-carbonyl)amino]acetyl]amino]ethyl]phenoxy]acetyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?
The InChIKey is CEONXAFEUWDMKP-QKDODKLFSA-N. The full InChI is InChI=1S/C34H39FN6O9/c35-28-14-11-23(18-38-28)31(44)39-19-29(42)41-27(34(48)49)17-22-9-12-24(13-10-22)50-20-30(43)40-26(16-21-6-2-1-3-7-21)32(45)37-15-5-4-8-25(36)33(46)47/h1-3,6-7,9-14,18,25-27H,4-5,8,15-17,19-20,36H2,(H,37,45)(H,39,44)(H,40,43)(H,41,42)(H,46,47)(H,48,49)/t25-,26-,27-/m0/s1.
What are the key properties of (2S)-2-amino-6-[[(2S)-2-[[2-[4-[(2S)-2-carboxy-2-[[2-[(6-fluoropyridine-3-carbonyl)amino]acetyl]amino]ethyl]phenoxy]acetyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?
(2S)-2-amino-6-[[(2S)-2-[[2-[4-[(2S)-2-carboxy-2-[[2-[(6-fluoropyridine-3-carbonyl)amino]acetyl]amino]ethyl]phenoxy]acetyl]amino]-3-phenylpropanoyl]amino]hexanoic acid has a molecular weight of 694.72 g/mol, XLogP of 0.57, 20 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-[[(2S)-2-[[2-[4-[(2S)-2-carboxy-2-[[2-[(6-fluoropyridine-3-carbonyl)amino]acetyl]amino]ethyl]phenoxy]acetyl]amino]-3-phenylpropanoyl]amino]hexanoic acid is sourced from PubChem (CID 130196006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).