(2S)-2-amino-5-[(2-aminoacetyl)amino]-N-[4-[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]phenyl]pentanamide

C20H19F4N5O2 — CID 134143150

IUPAC(2S)-2-amino-5-[(2-aminoacetyl)amino]-N-[4-[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]phenyl]pentanamide
SMILESNCC(=O)NCCC[C@H](N)C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1
InChIInChI=1S/C20H19F4N5O2/c21-16-13(17(22)19(24)29-18(16)23)8-5-11-3-6-12(7-4-11)28-20(31)14(26)2-1-9-27-15(30)10-25/h3-4,6-7,14H,1-2,9-10,25-26H2,(H,27,30)(H,28,31)/t14-/m0/s1
InChIKeyLLHDIEMDXUMMOK-AWEZNQCLSA-N
MW437.40 g/mol
LogP1.16
Rot. Bonds7

About (2S)-2-amino-5-[(2-aminoacetyl)amino]-N-[4-[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]phenyl]pentanamide

(2S)-2-amino-5-[(2-aminoacetyl)amino]-N-[4-[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]phenyl]pentanamide (PubChem CID 134143150) has the molecular formula C20H19F4N5O2 and a molecular weight of 437.40 g/mol. Its IUPAC name is (2S)-2-amino-5-[(2-aminoacetyl)amino]-N-[4-[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]phenyl]pentanamide.

Molecular Properties

Compound Name(2S)-2-amino-5-[(2-aminoacetyl)amino]-N-[4-[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]phenyl]pentanamide
PubChem CID134143150
Molecular FormulaC20H19F4N5O2
Molecular Weight437.40 g/mol
Exact Mass437.15
IUPAC Name(2S)-2-amino-5-[(2-aminoacetyl)amino]-N-[4-[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]phenyl]pentanamide
SMILESNCC(=O)NCCC[C@H](N)C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1
InChIInChI=1S/C20H19F4N5O2/c21-16-13(17(22)19(24)29-18(16)23)8-5-11-3-6-12(7-4-11)28-20(31)14(26)2-1-9-27-15(30)10-25/h3-4,6-7,14H,1-2,9-10,25-26H2,(H,27,30)(H,28,31)/t14-/m0/s1
InChIKeyLLHDIEMDXUMMOK-AWEZNQCLSA-N
XLogP1.16
TPSA123.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.40
LogP ≤ 51.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,3-diamino-N-[2-amino-3-oxo-3-[4-[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]anilino]propyl]propanamide
CID 71000853
2,6-diamino-N-[3-[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]phenyl]hexanamide;dihydrochloride
CID 78078643
(2S)-2,5-diamino-N-[3,4-bis[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]phenyl]pentanamide;dihydrochloride
CID 71470275
(2S)-2,6-diamino-N-[2-[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]phenyl]hexanamide
CID 71000877
(2S)-2,6-diamino-N-[2-[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]phenyl]hexanamide;dihydrochloride
CID 71470278
2-amino-6-[(2-amino-3-phenylpropanoyl)amino]-N-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)phenyl]hexanamide
CID 71003915
2,6-diamino-N-[5-amino-6-[4-[[2-amino-6-(2,6-diaminohexanoylamino)hexanoyl]amino]anilino]-6-oxohexyl]hexanamide
CID 58984407
(2R)-2-amino-N-[4-[[4-[[(2R)-2-amino-6-[(2-phenylacetyl)amino]hexanoyl]amino]phenyl]-[4-[[(2S)-2-amino-6-[(2-phenylacetyl)amino]hexanoyl]amino]phenyl]methyl]phenyl]-6-[(2-phenylacetyl)amino]hexanamide
CID 10124213
2,6-diamino-N-[3,5-bis(2-phenylethynyl)phenyl]hexanamide
CID 70974540
[4-[[(2R)-2-amino-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
CID 118017261
benzyl N-[(4S)-4-amino-5-[4-(4-fluorophenoxy)anilino]-5-oxopentyl]carbamate
CID 86659466
4-amino-5-(4-fluoroanilino)-5-oxopentanoic acid
CID 64895789

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[(2-aminoacetyl)amino]-N-[4-[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]phenyl]pentanamide?
The IUPAC name of (2S)-2-amino-5-[(2-aminoacetyl)amino]-N-[4-[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]phenyl]pentanamide (CID 134143150) is (2S)-2-amino-5-[(2-aminoacetyl)amino]-N-[4-[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]phenyl]pentanamide.
What is the SMILES notation for (2S)-2-amino-5-[(2-aminoacetyl)amino]-N-[4-[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]phenyl]pentanamide?
The canonical SMILES for (2S)-2-amino-5-[(2-aminoacetyl)amino]-N-[4-[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]phenyl]pentanamide is NCC(=O)NCCC[C@H](N)C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1.
What is the InChIKey of (2S)-2-amino-5-[(2-aminoacetyl)amino]-N-[4-[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]phenyl]pentanamide?
The InChIKey is LLHDIEMDXUMMOK-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H19F4N5O2/c21-16-13(17(22)19(24)29-18(16)23)8-5-11-3-6-12(7-4-11)28-20(31)14(26)2-1-9-27-15(30)10-25/h3-4,6-7,14H,1-2,9-10,25-26H2,(H,27,30)(H,28,31)/t14-/m0/s1.
What are the key properties of (2S)-2-amino-5-[(2-aminoacetyl)amino]-N-[4-[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]phenyl]pentanamide?
(2S)-2-amino-5-[(2-aminoacetyl)amino]-N-[4-[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]phenyl]pentanamide has a molecular weight of 437.40 g/mol, XLogP of 1.16, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[(2-aminoacetyl)amino]-N-[4-[2-(2,3,5,6-tetrafluoro-4-pyridinyl)ethynyl]phenyl]pentanamide is sourced from PubChem (CID 134143150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).