(2R)-2-amino-5-(diaminomethylideneamino)-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]pentanamide

C13H19F2N5O2 — CID 176814262

IUPAC(2R)-2-amino-5-(diaminomethylideneamino)-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]pentanamide
SMILESNC(N)=NCCC[C@@H](N)C(=O)NCc1c(F)cc(O)cc1F
InChIInChI=1S/C13H19F2N5O2/c14-9-4-7(21)5-10(15)8(9)6-20-12(22)11(16)2-1-3-19-13(17)18/h4-5,11,21H,1-3,6,16H2,(H,20,22)(H4,17,18,19)/t11-/m1/s1
InChIKeyNOVKZWRYSKQWJY-LLVKDONJSA-N
MW315.32 g/mol
LogP-0.33
Rot. Bonds7

About (2R)-2-amino-5-(diaminomethylideneamino)-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]pentanamide

(2R)-2-amino-5-(diaminomethylideneamino)-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]pentanamide (PubChem CID 176814262) has the molecular formula C13H19F2N5O2 and a molecular weight of 315.32 g/mol. Its IUPAC name is (2R)-2-amino-5-(diaminomethylideneamino)-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]pentanamide.

Molecular Properties

Compound Name(2R)-2-amino-5-(diaminomethylideneamino)-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]pentanamide
PubChem CID176814262
Molecular FormulaC13H19F2N5O2
Molecular Weight315.32 g/mol
Exact Mass315.15
IUPAC Name(2R)-2-amino-5-(diaminomethylideneamino)-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]pentanamide
SMILESNC(N)=NCCC[C@@H](N)C(=O)NCc1c(F)cc(O)cc1F
InChIInChI=1S/C13H19F2N5O2/c14-9-4-7(21)5-10(15)8(9)6-20-12(22)11(16)2-1-3-19-13(17)18/h4-5,11,21H,1-3,6,16H2,(H,20,22)(H4,17,18,19)/t11-/m1/s1
InChIKeyNOVKZWRYSKQWJY-LLVKDONJSA-N
XLogP-0.33
TPSA139.75 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 5-0.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Bibp 3226
CID 5311023
Kyotorphin
CID 123804
Bibp-3435
CID 9869458
2-(2,2-Diphenylacetamido)-5-guanidino-N-(4-hydroxybenzyl)pentanamide
CID 21129772
D-Kyotorphin
CID 155578
acetic acid;(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl]pentanamide
CID 14485143
acetic acid;(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl]pentanamide
CID 14485179
acetic acid;(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]-2-oxoethyl]pentanamide
CID 14485182
acetic acid;(2R)-5-(diaminomethylideneamino)-2-[[(2S)-2-(diaminomethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]-N-[2-[ethyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl]pentanamide
CID 14485235
acetic acid;(2R)-5-(diaminomethylideneamino)-2-[[(2S)-2-(diaminomethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]-N-[2-[ethyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl]pentanamide
CID 14485268
D-Arginine, D-tyrosyl-
CID 44332545
Tyrosyl-N~5~-(diaminomethylidene)ornithine
CID 2932

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-5-(diaminomethylideneamino)-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]pentanamide?
The IUPAC name of (2R)-2-amino-5-(diaminomethylideneamino)-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]pentanamide (CID 176814262) is (2R)-2-amino-5-(diaminomethylideneamino)-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]pentanamide.
What is the SMILES notation for (2R)-2-amino-5-(diaminomethylideneamino)-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]pentanamide?
The canonical SMILES for (2R)-2-amino-5-(diaminomethylideneamino)-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]pentanamide is NC(N)=NCCC[C@@H](N)C(=O)NCc1c(F)cc(O)cc1F.
What is the InChIKey of (2R)-2-amino-5-(diaminomethylideneamino)-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]pentanamide?
The InChIKey is NOVKZWRYSKQWJY-LLVKDONJSA-N. The full InChI is InChI=1S/C13H19F2N5O2/c14-9-4-7(21)5-10(15)8(9)6-20-12(22)11(16)2-1-3-19-13(17)18/h4-5,11,21H,1-3,6,16H2,(H,20,22)(H4,17,18,19)/t11-/m1/s1.
What are the key properties of (2R)-2-amino-5-(diaminomethylideneamino)-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]pentanamide?
(2R)-2-amino-5-(diaminomethylideneamino)-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]pentanamide has a molecular weight of 315.32 g/mol, XLogP of -0.33, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-5-(diaminomethylideneamino)-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]pentanamide is sourced from PubChem (CID 176814262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).