methyl 2-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoate

C25H34N4O3 — CID 144597321

IUPACmethyl 2-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoate
SMILESCCCCC(=O)N(Cc1ccc(-c2ccccc2/C(N)=N/N)cc1)C(C(=O)OC)C(C)C
InChIInChI=1S/C25H34N4O3/c1-5-6-11-22(30)29(23(17(2)3)25(31)32-4)16-18-12-14-19(15-13-18)20-9-7-8-10-21(20)24(26)28-27/h7-10,12-15,17,23H,5-6,11,16,27H2,1-4H3,(H2,26,28)
InChIKeyNDUIXEHNIDCMKW-UHFFFAOYSA-N
MW438.57 g/mol
LogP3.65
Rot. Bonds10

About methyl 2-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoate

methyl 2-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoate (PubChem CID 144597321) has the molecular formula C25H34N4O3 and a molecular weight of 438.57 g/mol. Its IUPAC name is methyl 2-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoate
PubChem CID144597321
Molecular FormulaC25H34N4O3
Molecular Weight438.57 g/mol
Exact Mass438.26
IUPAC Namemethyl 2-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoate
SMILESCCCCC(=O)N(Cc1ccc(-c2ccccc2/C(N)=N/N)cc1)C(C(=O)OC)C(C)C
InChIInChI=1S/C25H34N4O3/c1-5-6-11-22(30)29(23(17(2)3)25(31)32-4)16-18-12-14-19(15-13-18)20-9-7-8-10-21(20)24(26)28-27/h7-10,12-15,17,23H,5-6,11,16,27H2,1-4H3,(H2,26,28)
InChIKeyNDUIXEHNIDCMKW-UHFFFAOYSA-N
XLogP3.65
TPSA111.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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)-3-amino-1-oxobutan-2-yl]pentanamide
CID 145267743
N-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]phenyl]phenyl]methyl]-N-[(2S)-1-amino-3-oxopropan-2-yl]pentanamide
CID 126671892
2-[[4-[2-(N'-hydrazinylcarbamimidoyl)phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid
CID 123607344
methyl (2R)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate
CID 66577388
methyl (2S)-2-[[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoate
CID 141134669
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
ethyl 2-[[(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoyl]amino]acetate
CID 57414580
(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid;trihydrate
CID 66677523
3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid;hydrobromide
CID 175023269

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoate?
The IUPAC name of methyl 2-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoate (CID 144597321) is methyl 2-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoate is CCCCC(=O)N(Cc1ccc(-c2ccccc2/C(N)=N/N)cc1)C(C(=O)OC)C(C)C.
What is the InChIKey of methyl 2-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoate?
The InChIKey is NDUIXEHNIDCMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3/c1-5-6-11-22(30)29(23(17(2)3)25(31)32-4)16-18-12-14-19(15-13-18)20-9-7-8-10-21(20)24(26)28-27/h7-10,12-15,17,23H,5-6,11,16,27H2,1-4H3,(H2,26,28).
What are the key properties of methyl 2-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoate?
methyl 2-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoate has a molecular weight of 438.57 g/mol, XLogP of 3.65, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoate is sourced from PubChem (CID 144597321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).