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

C18H16N4O3 — CID 87660067

IUPAC(2S)-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-3-phenylpropanamide
SMILESNC(=O)[C@H](Cc1ccccc1)Nc1c(Nc2ccncc2)c(=O)c1=O
InChIInChI=1S/C18H16N4O3/c19-18(25)13(10-11-4-2-1-3-5-11)22-15-14(16(23)17(15)24)21-12-6-8-20-9-7-12/h1-9,13,22H,10H2,(H2,19,25)(H,20,21)/t13-/m0/s1
InChIKeyLUWDYZYAHAZZEG-ZDUSSCGKSA-N
MW336.35 g/mol
LogP0.93
Rot. Bonds7

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

(2S)-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-3-phenylpropanamide (PubChem CID 87660067) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is (2S)-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-3-phenylpropanamide
PubChem CID87660067
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Name(2S)-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-3-phenylpropanamide
SMILESNC(=O)[C@H](Cc1ccccc1)Nc1c(Nc2ccncc2)c(=O)c1=O
InChIInChI=1S/C18H16N4O3/c19-18(25)13(10-11-4-2-1-3-5-11)22-15-14(16(23)17(15)24)21-12-6-8-20-9-7-12/h1-9,13,22H,10H2,(H2,19,25)(H,20,21)/t13-/m0/s1
InChIKeyLUWDYZYAHAZZEG-ZDUSSCGKSA-N
XLogP0.93
TPSA114.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-3-phenylpropanamide (CID 87660067) is (2S)-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-3-phenylpropanamide is NC(=O)[C@H](Cc1ccccc1)Nc1c(Nc2ccncc2)c(=O)c1=O.
What is the InChIKey of (2S)-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-3-phenylpropanamide?
The InChIKey is LUWDYZYAHAZZEG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H16N4O3/c19-18(25)13(10-11-4-2-1-3-5-11)22-15-14(16(23)17(15)24)21-12-6-8-20-9-7-12/h1-9,13,22H,10H2,(H2,19,25)(H,20,21)/t13-/m0/s1.
What are the key properties of (2S)-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-3-phenylpropanamide?
(2S)-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-3-phenylpropanamide has a molecular weight of 336.35 g/mol, XLogP of 0.93, 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]-3-phenylpropanamide is sourced from PubChem (CID 87660067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).