(2S)-2,5-diamino-N-[(2R)-1-oxo-1-[3-(2H-pyridin-3-ylidene)prop-1-en-2-ylamino]-3-(3,4,5-trifluorophenyl)propan-2-yl]pentanamide

C22H26F3N5O2 — CID 91591461

IUPAC(2S)-2,5-diamino-N-[(2R)-1-oxo-1-[3-(2H-pyridin-3-ylidene)prop-1-en-2-ylamino]-3-(3,4,5-trifluorophenyl)propan-2-yl]pentanamide
SMILESC=C(C=C1C=CC=NC1)NC(=O)[C@@H](Cc1cc(F)c(F)c(F)c1)NC(=O)[C@@H](N)CCCN
InChIInChI=1S/C22H26F3N5O2/c1-13(8-14-4-3-7-28-12-14)29-22(32)19(30-21(31)18(27)5-2-6-26)11-15-9-16(23)20(25)17(24)10-15/h3-4,7-10,18-19H,1-2,5-6,11-12,26-27H2,(H,29,32)(H,30,31)/t18-,19+/m0/s1
InChIKeyHKIPNFUJOWCWJB-RBUKOAKNSA-N
MW449.48 g/mol
LogP1.39
Rot. Bonds10

About (2S)-2,5-diamino-N-[(2R)-1-oxo-1-[3-(2H-pyridin-3-ylidene)prop-1-en-2-ylamino]-3-(3,4,5-trifluorophenyl)propan-2-yl]pentanamide

(2S)-2,5-diamino-N-[(2R)-1-oxo-1-[3-(2H-pyridin-3-ylidene)prop-1-en-2-ylamino]-3-(3,4,5-trifluorophenyl)propan-2-yl]pentanamide (PubChem CID 91591461) has the molecular formula C22H26F3N5O2 and a molecular weight of 449.48 g/mol. Its IUPAC name is (2S)-2,5-diamino-N-[(2R)-1-oxo-1-[3-(2H-pyridin-3-ylidene)prop-1-en-2-ylamino]-3-(3,4,5-trifluorophenyl)propan-2-yl]pentanamide.

Molecular Properties

Compound Name(2S)-2,5-diamino-N-[(2R)-1-oxo-1-[3-(2H-pyridin-3-ylidene)prop-1-en-2-ylamino]-3-(3,4,5-trifluorophenyl)propan-2-yl]pentanamide
PubChem CID91591461
Molecular FormulaC22H26F3N5O2
Molecular Weight449.48 g/mol
Exact Mass449.20
IUPAC Name(2S)-2,5-diamino-N-[(2R)-1-oxo-1-[3-(2H-pyridin-3-ylidene)prop-1-en-2-ylamino]-3-(3,4,5-trifluorophenyl)propan-2-yl]pentanamide
SMILESC=C(C=C1C=CC=NC1)NC(=O)[C@@H](Cc1cc(F)c(F)c(F)c1)NC(=O)[C@@H](N)CCCN
InChIInChI=1S/C22H26F3N5O2/c1-13(8-14-4-3-7-28-12-14)29-22(32)19(30-21(31)18(27)5-2-6-26)11-15-9-16(23)20(25)17(24)10-15/h3-4,7-10,18-19H,1-2,5-6,11-12,26-27H2,(H,29,32)(H,30,31)/t18-,19+/m0/s1
InChIKeyHKIPNFUJOWCWJB-RBUKOAKNSA-N
XLogP1.39
TPSA122.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 51.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (2S)-2,5-diamino-N-[(2R)-1-oxo-1-[3-(2H-pyridin-3-ylidene)prop-1-en-2-ylamino]-3-(3,4,5-trifluorophenyl)propan-2-yl]pentanamide with MolForge

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Related Compounds

(2S)-2-amino-N-[(2S)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-phenylpropanamide
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(S)-2-amino-N-((S)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl)-3-cyclohexylpropanamide
CID 45379602
(2S)-N-butyl-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-phenylpropanamide
CID 44386862
H-D-Phe(4-F)-Arg-piperidide
CID 44453850
Fgr-NH2
CID 497886
(E)-N-[(1S)-1-[(3,5-difluorophenyl)methyl]-2-(methylamino)-2-oxo-ethyl]hept-2-enamide
CID 118917416
US12098216, Example 15
CID 156466995
US12098216, Example 16
CID 156467001
US12098216, Example 28
CID 156467022
US12098216, Example 37
CID 156467023
US12098216, Example 29
CID 156467024

Frequently Asked Questions

What is the IUPAC name of (2S)-2,5-diamino-N-[(2R)-1-oxo-1-[3-(2H-pyridin-3-ylidene)prop-1-en-2-ylamino]-3-(3,4,5-trifluorophenyl)propan-2-yl]pentanamide?
The IUPAC name of (2S)-2,5-diamino-N-[(2R)-1-oxo-1-[3-(2H-pyridin-3-ylidene)prop-1-en-2-ylamino]-3-(3,4,5-trifluorophenyl)propan-2-yl]pentanamide (CID 91591461) is (2S)-2,5-diamino-N-[(2R)-1-oxo-1-[3-(2H-pyridin-3-ylidene)prop-1-en-2-ylamino]-3-(3,4,5-trifluorophenyl)propan-2-yl]pentanamide.
What is the SMILES notation for (2S)-2,5-diamino-N-[(2R)-1-oxo-1-[3-(2H-pyridin-3-ylidene)prop-1-en-2-ylamino]-3-(3,4,5-trifluorophenyl)propan-2-yl]pentanamide?
The canonical SMILES for (2S)-2,5-diamino-N-[(2R)-1-oxo-1-[3-(2H-pyridin-3-ylidene)prop-1-en-2-ylamino]-3-(3,4,5-trifluorophenyl)propan-2-yl]pentanamide is C=C(C=C1C=CC=NC1)NC(=O)[C@@H](Cc1cc(F)c(F)c(F)c1)NC(=O)[C@@H](N)CCCN.
What is the InChIKey of (2S)-2,5-diamino-N-[(2R)-1-oxo-1-[3-(2H-pyridin-3-ylidene)prop-1-en-2-ylamino]-3-(3,4,5-trifluorophenyl)propan-2-yl]pentanamide?
The InChIKey is HKIPNFUJOWCWJB-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H26F3N5O2/c1-13(8-14-4-3-7-28-12-14)29-22(32)19(30-21(31)18(27)5-2-6-26)11-15-9-16(23)20(25)17(24)10-15/h3-4,7-10,18-19H,1-2,5-6,11-12,26-27H2,(H,29,32)(H,30,31)/t18-,19+/m0/s1.
What are the key properties of (2S)-2,5-diamino-N-[(2R)-1-oxo-1-[3-(2H-pyridin-3-ylidene)prop-1-en-2-ylamino]-3-(3,4,5-trifluorophenyl)propan-2-yl]pentanamide?
(2S)-2,5-diamino-N-[(2R)-1-oxo-1-[3-(2H-pyridin-3-ylidene)prop-1-en-2-ylamino]-3-(3,4,5-trifluorophenyl)propan-2-yl]pentanamide has a molecular weight of 449.48 g/mol, XLogP of 1.39, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,5-diamino-N-[(2R)-1-oxo-1-[3-(2H-pyridin-3-ylidene)prop-1-en-2-ylamino]-3-(3,4,5-trifluorophenyl)propan-2-yl]pentanamide is sourced from PubChem (CID 91591461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).