N-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]phenyl]phenyl]methyl]-N-[(2S)-3-amino-1-oxobutan-2-yl]pentanamide

C23H31N5O2 — CID 145267743

IUPACN-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]phenyl]phenyl]methyl]-N-[(2S)-3-amino-1-oxobutan-2-yl]pentanamide
SMILESCCCCC(=O)N(Cc1ccc(-c2ccccc2/C(N)=N/N)cc1)[C@H](C=O)C(C)N
InChIInChI=1S/C23H31N5O2/c1-3-4-9-22(30)28(21(15-29)16(2)24)14-17-10-12-18(13-11-17)19-7-5-6-8-20(19)23(25)27-26/h5-8,10-13,15-16,21H,3-4,9,14,24,26H2,1-2H3,(H2,25,27)/t16?,21-/m1/s1
InChIKeyVWFPJXXJYFLEJG-CAWMZFRYSA-N
MW409.53 g/mol
LogP2.37
Rot. Bonds10

About N-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]phenyl]phenyl]methyl]-N-[(2S)-3-amino-1-oxobutan-2-yl]pentanamide

N-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]phenyl]phenyl]methyl]-N-[(2S)-3-amino-1-oxobutan-2-yl]pentanamide (PubChem CID 145267743) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is N-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]phenyl]phenyl]methyl]-N-[(2S)-3-amino-1-oxobutan-2-yl]pentanamide.

Molecular Properties

Compound NameN-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]phenyl]phenyl]methyl]-N-[(2S)-3-amino-1-oxobutan-2-yl]pentanamide
PubChem CID145267743
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC NameN-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]phenyl]phenyl]methyl]-N-[(2S)-3-amino-1-oxobutan-2-yl]pentanamide
SMILESCCCCC(=O)N(Cc1ccc(-c2ccccc2/C(N)=N/N)cc1)[C@H](C=O)C(C)N
InChIInChI=1S/C23H31N5O2/c1-3-4-9-22(30)28(21(15-29)16(2)24)14-17-10-12-18(13-11-17)19-7-5-6-8-20(19)23(25)27-26/h5-8,10-13,15-16,21H,3-4,9,14,24,26H2,1-2H3,(H2,25,27)/t16?,21-/m1/s1
InChIKeyVWFPJXXJYFLEJG-CAWMZFRYSA-N
XLogP2.37
TPSA127.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]phenyl]phenyl]methyl]-N-[(2S)-1-amino-3-oxopropan-2-yl]pentanamide
CID 126671892
methyl 2-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoate
CID 144597321
2-[[4-[2-(N'-hydrazinylcarbamimidoyl)phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid
CID 123607344
N-[[4-[2-(N-hydrazinylidenecarbamimidoyl)phenyl]phenyl]methyl]-N-(3-methylbutan-2-yl)pentanamide
CID 169122311
N'-amino-2-[4-(hydroxymethyl)phenyl]benzenecarboximidamide
CID 54093932
4-nitrooxybutyl 2-[[4-[2-[(Z)-N'-[amino(4-nitrooxybutoxycarbonyl)amino]carbamimidoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoate
CID 143266698
acetic acid;ethyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate
CID 175004099
N-[[4-[2-[(hydrazinyl-λ3-iodanylidene)methyl]phenyl]phenyl]methyl]-N-[(3S)-2-methyl-4-oxopentan-3-yl]pentanamide
CID 142618890
(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid
CID 87259889
1-[amino-[(Z)-[amino-[2-[4-[[3-methylbutan-2-yl(pentanoyl)amino]methyl]phenyl]phenyl]methylidene]amino]amino]ethyl 4-nitrooxybutyl carbonate
CID 143266817
3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid;hydrobromide
CID 175023269
(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid;trihydrate
CID 66677523

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]phenyl]phenyl]methyl]-N-[(2S)-3-amino-1-oxobutan-2-yl]pentanamide?
The IUPAC name of N-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]phenyl]phenyl]methyl]-N-[(2S)-3-amino-1-oxobutan-2-yl]pentanamide (CID 145267743) is N-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]phenyl]phenyl]methyl]-N-[(2S)-3-amino-1-oxobutan-2-yl]pentanamide.
What is the SMILES notation for N-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]phenyl]phenyl]methyl]-N-[(2S)-3-amino-1-oxobutan-2-yl]pentanamide?
The canonical SMILES for N-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]phenyl]phenyl]methyl]-N-[(2S)-3-amino-1-oxobutan-2-yl]pentanamide is CCCCC(=O)N(Cc1ccc(-c2ccccc2/C(N)=N/N)cc1)[C@H](C=O)C(C)N.
What is the InChIKey of N-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]phenyl]phenyl]methyl]-N-[(2S)-3-amino-1-oxobutan-2-yl]pentanamide?
The InChIKey is VWFPJXXJYFLEJG-CAWMZFRYSA-N. The full InChI is InChI=1S/C23H31N5O2/c1-3-4-9-22(30)28(21(15-29)16(2)24)14-17-10-12-18(13-11-17)19-7-5-6-8-20(19)23(25)27-26/h5-8,10-13,15-16,21H,3-4,9,14,24,26H2,1-2H3,(H2,25,27)/t16?,21-/m1/s1.
What are the key properties of N-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]phenyl]phenyl]methyl]-N-[(2S)-3-amino-1-oxobutan-2-yl]pentanamide?
N-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]phenyl]phenyl]methyl]-N-[(2S)-3-amino-1-oxobutan-2-yl]pentanamide has a molecular weight of 409.53 g/mol, XLogP of 2.37, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]phenyl]phenyl]methyl]-N-[(2S)-3-amino-1-oxobutan-2-yl]pentanamide is sourced from PubChem (CID 145267743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).