methyl (2S)-2-[[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoate

C25H33N3O4 — CID 141134669

IUPACmethyl (2S)-2-[[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoate
SMILESCCCCC(=O)N(Cc1ccc(-c2ccc(/C(N)=N/O)cc2)cc1)[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C25H33N3O4/c1-5-6-7-22(29)28(23(17(2)3)25(30)32-4)16-18-8-10-19(11-9-18)20-12-14-21(15-13-20)24(26)27-31/h8-15,17,23,31H,5-7,16H2,1-4H3,(H2,26,27)/t23-/m0/s1
InChIKeyIEXWAJKFYJSQPX-QHCPKHFHSA-N
MW439.56 g/mol
LogP4.16
Rot. Bonds10

About methyl (2S)-2-[[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoate

methyl (2S)-2-[[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoate (PubChem CID 141134669) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is methyl (2S)-2-[[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoate
PubChem CID141134669
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC Namemethyl (2S)-2-[[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoate
SMILESCCCCC(=O)N(Cc1ccc(-c2ccc(/C(N)=N/O)cc2)cc1)[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C25H33N3O4/c1-5-6-7-22(29)28(23(17(2)3)25(30)32-4)16-18-8-10-19(11-9-18)20-12-14-21(15-13-20)24(26)27-31/h8-15,17,23,31H,5-7,16H2,1-4H3,(H2,26,27)/t23-/m0/s1
InChIKeyIEXWAJKFYJSQPX-QHCPKHFHSA-N
XLogP4.16
TPSA105.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoate with MolForge

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Related Compounds

methyl 2-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoate
CID 144597321
methyl (2R)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate
CID 66577388
acetic acid;ethyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate
CID 175004099
2-[[4-[2-(N'-hydrazinylcarbamimidoyl)phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid
CID 123607344
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
CID 87259889
(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
calcium;hydride;3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid
CID 173007506
disodium bis((2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate)
CID 158933885
magnesium bis((2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate)
CID 66676718
N-[[4-[2-[(hydrazinyl-λ3-iodanylidene)methyl]phenyl]phenyl]methyl]-N-[(3S)-2-methyl-4-oxopentan-3-yl]pentanamide
CID 142618890

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoate (CID 141134669) is methyl (2S)-2-[[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoate is CCCCC(=O)N(Cc1ccc(-c2ccc(/C(N)=N/O)cc2)cc1)[C@H](C(=O)OC)C(C)C.
What is the InChIKey of methyl (2S)-2-[[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoate?
The InChIKey is IEXWAJKFYJSQPX-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-5-6-7-22(29)28(23(17(2)3)25(30)32-4)16-18-8-10-19(11-9-18)20-12-14-21(15-13-20)24(26)27-31/h8-15,17,23,31H,5-7,16H2,1-4H3,(H2,26,27)/t23-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoate?
methyl (2S)-2-[[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoate has a molecular weight of 439.56 g/mol, XLogP of 4.16, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoate is sourced from PubChem (CID 141134669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).