3-[[(Z,2Z)-4-amino-2-pyridin-2-yliminobut-3-enoyl]amino]-4-(1,4-dihydropyrrolo[3,2-b]pyrrol-6-yl)-2-oxobutanamide

C19H19N7O3 — CID 153386236

IUPAC3-[[(Z,2Z)-4-amino-2-pyridin-2-yliminobut-3-enoyl]amino]-4-(1,4-dihydropyrrolo[3,2-b]pyrrol-6-yl)-2-oxobutanamide
SMILESN/C=C\C(=N\c1ccccn1)C(=O)NC(Cc1c[nH]c2cc[nH]c12)C(=O)C(N)=O
InChIInChI=1S/C19H19N7O3/c20-6-4-13(25-15-3-1-2-7-22-15)19(29)26-14(17(27)18(21)28)9-11-10-24-12-5-8-23-16(11)12/h1-8,10,14,23-24H,9,20H2,(H2,21,28)(H,26,29)/b6-4-,25-13-
InChIKeyPWBORZYTZMOBLN-VHQYYFNDSA-N
MW393.41 g/mol
LogP0.22
Rot. Bonds8

About 3-[[(Z,2Z)-4-amino-2-pyridin-2-yliminobut-3-enoyl]amino]-4-(1,4-dihydropyrrolo[3,2-b]pyrrol-6-yl)-2-oxobutanamide

3-[[(Z,2Z)-4-amino-2-pyridin-2-yliminobut-3-enoyl]amino]-4-(1,4-dihydropyrrolo[3,2-b]pyrrol-6-yl)-2-oxobutanamide (PubChem CID 153386236) has the molecular formula C19H19N7O3 and a molecular weight of 393.41 g/mol. Its IUPAC name is 3-[[(Z,2Z)-4-amino-2-pyridin-2-yliminobut-3-enoyl]amino]-4-(1,4-dihydropyrrolo[3,2-b]pyrrol-6-yl)-2-oxobutanamide.

Molecular Properties

Compound Name3-[[(Z,2Z)-4-amino-2-pyridin-2-yliminobut-3-enoyl]amino]-4-(1,4-dihydropyrrolo[3,2-b]pyrrol-6-yl)-2-oxobutanamide
PubChem CID153386236
Molecular FormulaC19H19N7O3
Molecular Weight393.41 g/mol
Exact Mass393.15
IUPAC Name3-[[(Z,2Z)-4-amino-2-pyridin-2-yliminobut-3-enoyl]amino]-4-(1,4-dihydropyrrolo[3,2-b]pyrrol-6-yl)-2-oxobutanamide
SMILESN/C=C\C(=N\c1ccccn1)C(=O)NC(Cc1c[nH]c2cc[nH]c12)C(=O)C(N)=O
InChIInChI=1S/C19H19N7O3/c20-6-4-13(25-15-3-1-2-7-22-15)19(29)26-14(17(27)18(21)28)9-11-10-24-12-5-8-23-16(11)12/h1-8,10,14,23-24H,9,20H2,(H2,21,28)(H,26,29)/b6-4-,25-13-
InChIKeyPWBORZYTZMOBLN-VHQYYFNDSA-N
XLogP0.22
TPSA172.11 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 50.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-amino-1-(1,4-dihydropyrrolo[3,2-b]pyrrol-6-yl)-3,4-dioxobutan-2-yl]-4-pyridin-2-yl-1,2,5-thiadiazole-3-carboxamide
CID 153385867
N-[4-amino-1-(4H-furo[3,2-b]pyrrol-3-yl)-3,4-dioxobutan-2-yl]-2-pyridin-2-ylpyrazole-3-carboxamide
CID 153386037
N-[4-amino-3,4-dioxo-1-(4H-thieno[3,2-b]pyrrol-6-yl)butan-2-yl]-2-pyridin-2-ylpyrazole-3-carboxamide
CID 153385581
N-[4-amino-1-(1H-indol-3-yl)-3,4-dioxobutan-2-yl]-3-methyl-4-pyridin-2-yl-1,2-thiazole-5-carboxamide
CID 153386267
N-[4-amino-3,4-dioxo-1-(1H-pyrrolo[3,2-c]pyridin-3-yl)butan-2-yl]-3-pyridin-2-ylimidazole-4-carboxamide
CID 153386083
N-[4-amino-3,4-dioxo-1-(1H-thieno[3,4-b]pyrrol-3-yl)butan-2-yl]-3-pyridin-2-ylimidazole-4-carboxamide
CID 153385834
N-[4-amino-3,4-dioxo-1-(1H-pyrrol-3-yl)butan-2-yl]-5-methyl-4-pyridin-2-yl-1H-pyrrole-3-carboxamide
CID 153386322
CID 173409418
CID 173409418
ethyl 3-(1H-indol-3-yl)-2-(pyridine-2-carbonylamino)propanoate
CID 3674807
ethyl (2S)-3-(1H-indol-3-yl)-2-(pyridine-2-carbonylamino)propanoate
CID 7033511
N-[4-amino-1-(1H-indol-3-yl)-3,4-dioxobutan-2-yl]-4-pyrimidin-4-yl-1,2,5-thiadiazole-3-carboxamide
CID 153484142
N-[4-amino-3,4-dioxo-1-(1H-pyrrol-3-yl)butan-2-yl]-5-pyridin-2-yl-1H-pyrazole-4-carboxamide
CID 146702892

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z,2Z)-4-amino-2-pyridin-2-yliminobut-3-enoyl]amino]-4-(1,4-dihydropyrrolo[3,2-b]pyrrol-6-yl)-2-oxobutanamide?
The IUPAC name of 3-[[(Z,2Z)-4-amino-2-pyridin-2-yliminobut-3-enoyl]amino]-4-(1,4-dihydropyrrolo[3,2-b]pyrrol-6-yl)-2-oxobutanamide (CID 153386236) is 3-[[(Z,2Z)-4-amino-2-pyridin-2-yliminobut-3-enoyl]amino]-4-(1,4-dihydropyrrolo[3,2-b]pyrrol-6-yl)-2-oxobutanamide.
What is the SMILES notation for 3-[[(Z,2Z)-4-amino-2-pyridin-2-yliminobut-3-enoyl]amino]-4-(1,4-dihydropyrrolo[3,2-b]pyrrol-6-yl)-2-oxobutanamide?
The canonical SMILES for 3-[[(Z,2Z)-4-amino-2-pyridin-2-yliminobut-3-enoyl]amino]-4-(1,4-dihydropyrrolo[3,2-b]pyrrol-6-yl)-2-oxobutanamide is N/C=C\C(=N\c1ccccn1)C(=O)NC(Cc1c[nH]c2cc[nH]c12)C(=O)C(N)=O.
What is the InChIKey of 3-[[(Z,2Z)-4-amino-2-pyridin-2-yliminobut-3-enoyl]amino]-4-(1,4-dihydropyrrolo[3,2-b]pyrrol-6-yl)-2-oxobutanamide?
The InChIKey is PWBORZYTZMOBLN-VHQYYFNDSA-N. The full InChI is InChI=1S/C19H19N7O3/c20-6-4-13(25-15-3-1-2-7-22-15)19(29)26-14(17(27)18(21)28)9-11-10-24-12-5-8-23-16(11)12/h1-8,10,14,23-24H,9,20H2,(H2,21,28)(H,26,29)/b6-4-,25-13-.
What are the key properties of 3-[[(Z,2Z)-4-amino-2-pyridin-2-yliminobut-3-enoyl]amino]-4-(1,4-dihydropyrrolo[3,2-b]pyrrol-6-yl)-2-oxobutanamide?
3-[[(Z,2Z)-4-amino-2-pyridin-2-yliminobut-3-enoyl]amino]-4-(1,4-dihydropyrrolo[3,2-b]pyrrol-6-yl)-2-oxobutanamide has a molecular weight of 393.41 g/mol, XLogP of 0.22, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z,2Z)-4-amino-2-pyridin-2-yliminobut-3-enoyl]amino]-4-(1,4-dihydropyrrolo[3,2-b]pyrrol-6-yl)-2-oxobutanamide is sourced from PubChem (CID 153386236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).