(2S)-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-4-methylpentanamide

C15H18N4O3 — CID 87660225

IUPAC(2S)-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-4-methylpentanamide
SMILESCC(C)C[C@H](Nc1c(Nc2ccncc2)c(=O)c1=O)C(N)=O
InChIInChI=1S/C15H18N4O3/c1-8(2)7-10(15(16)22)19-12-11(13(20)14(12)21)18-9-3-5-17-6-4-9/h3-6,8,10,19H,7H2,1-2H3,(H2,16,22)(H,17,18)/t10-/m0/s1
InChIKeyZJZUFURRCOMVFI-JTQLQIEISA-N
MW302.33 g/mol
LogP0.73
Rot. Bonds7

About (2S)-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-4-methylpentanamide

(2S)-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-4-methylpentanamide (PubChem CID 87660225) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is (2S)-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-4-methylpentanamide
PubChem CID87660225
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC Name(2S)-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-4-methylpentanamide
SMILESCC(C)C[C@H](Nc1c(Nc2ccncc2)c(=O)c1=O)C(N)=O
InChIInChI=1S/C15H18N4O3/c1-8(2)7-10(15(16)22)19-12-11(13(20)14(12)21)18-9-3-5-17-6-4-9/h3-6,8,10,19H,7H2,1-2H3,(H2,16,22)(H,17,18)/t10-/m0/s1
InChIKeyZJZUFURRCOMVFI-JTQLQIEISA-N
XLogP0.73
TPSA114.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-3-phenylpropanamide
CID 87660067
2-(4-bromophenyl)-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]acetamide
CID 87658566
(2S)-2-(4-chlorophenyl)-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]acetamide
CID 25206882
3-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 91589237
pyridin-4-ylmethyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamate
CID 70009903
2-[4-(2-aminophenyl)phenyl]-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]acetamide
CID 87658670
3-anilino-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 139778461
3-[1-[4-(3-aminophenyl)phenyl]ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 87658887
3-[1-(5-hydroxy-2-methoxyphenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 87659025
8-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-methyloctanamide
CID 134458970
3-[1-(3-fluorophenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 87659149
methyl (2S)-2-[[2-[hydroxy(methyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-4-methylpentanoate
CID 11608726

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-4-methylpentanamide?
The IUPAC name of (2S)-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-4-methylpentanamide (CID 87660225) is (2S)-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-4-methylpentanamide is CC(C)C[C@H](Nc1c(Nc2ccncc2)c(=O)c1=O)C(N)=O.
What is the InChIKey of (2S)-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-4-methylpentanamide?
The InChIKey is ZJZUFURRCOMVFI-JTQLQIEISA-N. The full InChI is InChI=1S/C15H18N4O3/c1-8(2)7-10(15(16)22)19-12-11(13(20)14(12)21)18-9-3-5-17-6-4-9/h3-6,8,10,19H,7H2,1-2H3,(H2,16,22)(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-4-methylpentanamide?
(2S)-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-4-methylpentanamide has a molecular weight of 302.33 g/mol, XLogP of 0.73, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-4-methylpentanamide is sourced from PubChem (CID 87660225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).