(2E,4E)-2,5-diamino-3-[N'-[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]carbamimidoyl]-N-methyl-5-(2-oxopiperazin-1-yl)penta-2,4-dienamide

C21H29F2N7O3 — CID 167022640

IUPAC(2E,4E)-2,5-diamino-3-[N'-[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]carbamimidoyl]-N-methyl-5-(2-oxopiperazin-1-yl)penta-2,4-dienamide
SMILESCNC(=O)/C(N)=C(/C=C(\N)N1CCNCC1=O)C(\N)=N\[C@H](C)c1cccc(C(F)(F)CO)c1
InChIInChI=1S/C21H29F2N7O3/c1-12(13-4-3-5-14(8-13)21(22,23)11-31)29-19(26)15(18(25)20(33)27-2)9-16(24)30-7-6-28-10-17(30)32/h3-5,8-9,12,28,31H,6-7,10-11,24-25H2,1-2H3,(H2,26,29)(H,27,33)/b16-9+,18-15+/t12-/m1/s1
InChIKeyCWRYDXZOQYFWCJ-NWCCTHLKSA-N
MW465.51 g/mol
LogP-0.62
Rot. Bonds8

About (2E,4E)-2,5-diamino-3-[N'-[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]carbamimidoyl]-N-methyl-5-(2-oxopiperazin-1-yl)penta-2,4-dienamide

(2E,4E)-2,5-diamino-3-[N'-[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]carbamimidoyl]-N-methyl-5-(2-oxopiperazin-1-yl)penta-2,4-dienamide (PubChem CID 167022640) has the molecular formula C21H29F2N7O3 and a molecular weight of 465.51 g/mol. Its IUPAC name is (2E,4E)-2,5-diamino-3-[N'-[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]carbamimidoyl]-N-methyl-5-(2-oxopiperazin-1-yl)penta-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-2,5-diamino-3-[N'-[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]carbamimidoyl]-N-methyl-5-(2-oxopiperazin-1-yl)penta-2,4-dienamide
PubChem CID167022640
Molecular FormulaC21H29F2N7O3
Molecular Weight465.51 g/mol
Exact Mass465.23
IUPAC Name(2E,4E)-2,5-diamino-3-[N'-[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]carbamimidoyl]-N-methyl-5-(2-oxopiperazin-1-yl)penta-2,4-dienamide
SMILESCNC(=O)/C(N)=C(/C=C(\N)N1CCNCC1=O)C(\N)=N\[C@H](C)c1cccc(C(F)(F)CO)c1
InChIInChI=1S/C21H29F2N7O3/c1-12(13-4-3-5-14(8-13)21(22,23)11-31)29-19(26)15(18(25)20(33)27-2)9-16(24)30-7-6-28-10-17(30)32/h3-5,8-9,12,28,31H,6-7,10-11,24-25H2,1-2H3,(H2,26,29)(H,27,33)/b16-9+,18-15+/t12-/m1/s1
InChIKeyCWRYDXZOQYFWCJ-NWCCTHLKSA-N
XLogP-0.62
TPSA172.09 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.51
LogP ≤ 5-0.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2,5-diamino-3-[N'-[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]carbamimidoyl]-N-methyl-5-(2-oxopiperazin-1-yl)penta-2,4-dienamide?
The IUPAC name of (2E,4E)-2,5-diamino-3-[N'-[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]carbamimidoyl]-N-methyl-5-(2-oxopiperazin-1-yl)penta-2,4-dienamide (CID 167022640) is (2E,4E)-2,5-diamino-3-[N'-[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]carbamimidoyl]-N-methyl-5-(2-oxopiperazin-1-yl)penta-2,4-dienamide.
What is the SMILES notation for (2E,4E)-2,5-diamino-3-[N'-[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]carbamimidoyl]-N-methyl-5-(2-oxopiperazin-1-yl)penta-2,4-dienamide?
The canonical SMILES for (2E,4E)-2,5-diamino-3-[N'-[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]carbamimidoyl]-N-methyl-5-(2-oxopiperazin-1-yl)penta-2,4-dienamide is CNC(=O)/C(N)=C(/C=C(\N)N1CCNCC1=O)C(\N)=N\[C@H](C)c1cccc(C(F)(F)CO)c1.
What is the InChIKey of (2E,4E)-2,5-diamino-3-[N'-[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]carbamimidoyl]-N-methyl-5-(2-oxopiperazin-1-yl)penta-2,4-dienamide?
The InChIKey is CWRYDXZOQYFWCJ-NWCCTHLKSA-N. The full InChI is InChI=1S/C21H29F2N7O3/c1-12(13-4-3-5-14(8-13)21(22,23)11-31)29-19(26)15(18(25)20(33)27-2)9-16(24)30-7-6-28-10-17(30)32/h3-5,8-9,12,28,31H,6-7,10-11,24-25H2,1-2H3,(H2,26,29)(H,27,33)/b16-9+,18-15+/t12-/m1/s1.
What are the key properties of (2E,4E)-2,5-diamino-3-[N'-[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]carbamimidoyl]-N-methyl-5-(2-oxopiperazin-1-yl)penta-2,4-dienamide?
(2E,4E)-2,5-diamino-3-[N'-[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]carbamimidoyl]-N-methyl-5-(2-oxopiperazin-1-yl)penta-2,4-dienamide has a molecular weight of 465.51 g/mol, XLogP of -0.62, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2,5-diamino-3-[N'-[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]carbamimidoyl]-N-methyl-5-(2-oxopiperazin-1-yl)penta-2,4-dienamide is sourced from PubChem (CID 167022640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).