N-[[(2S)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-oxobutan-2-yl]carbamoyl]formamide

C21H22N4O6 — CID 88568173

IUPACN-[[(2S)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-oxobutan-2-yl]carbamoyl]formamide
SMILESCOc1ccc2c(c1)C(=O)N(C[C@H](NC(=O)NC=O)C(=O)Cc1c[nH]c(=O)c(C)c1)C2
InChIInChI=1S/C21H22N4O6/c1-12-5-13(8-22-19(12)28)6-18(27)17(24-21(30)23-11-26)10-25-9-14-3-4-15(31-2)7-16(14)20(25)29/h3-5,7-8,11,17H,6,9-10H2,1-2H3,(H,22,28)(H2,23,24,26,30)/t17-/m0/s1
InChIKeyTVCNXXUCWCWUCC-KRWDZBQOSA-N
MW426.43 g/mol
LogP0.28
Rot. Bonds8

About N-[[(2S)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-oxobutan-2-yl]carbamoyl]formamide

N-[[(2S)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-oxobutan-2-yl]carbamoyl]formamide (PubChem CID 88568173) has the molecular formula C21H22N4O6 and a molecular weight of 426.43 g/mol. Its IUPAC name is N-[[(2S)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-oxobutan-2-yl]carbamoyl]formamide.

Molecular Properties

Compound NameN-[[(2S)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-oxobutan-2-yl]carbamoyl]formamide
PubChem CID88568173
Molecular FormulaC21H22N4O6
Molecular Weight426.43 g/mol
Exact Mass426.15
IUPAC NameN-[[(2S)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-oxobutan-2-yl]carbamoyl]formamide
SMILESCOc1ccc2c(c1)C(=O)N(C[C@H](NC(=O)NC=O)C(=O)Cc1c[nH]c(=O)c(C)c1)C2
InChIInChI=1S/C21H22N4O6/c1-12-5-13(8-22-19(12)28)6-18(27)17(24-21(30)23-11-26)10-25-9-14-3-4-15(31-2)7-16(14)20(25)29/h3-5,7-8,11,17H,6,9-10H2,1-2H3,(H,22,28)(H2,23,24,26,30)/t17-/m0/s1
InChIKeyTVCNXXUCWCWUCC-KRWDZBQOSA-N
XLogP0.28
TPSA137.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-oxobutan-2-yl]carbamoyl]formamide?
The IUPAC name of N-[[(2S)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-oxobutan-2-yl]carbamoyl]formamide (CID 88568173) is N-[[(2S)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-oxobutan-2-yl]carbamoyl]formamide.
What is the SMILES notation for N-[[(2S)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-oxobutan-2-yl]carbamoyl]formamide?
The canonical SMILES for N-[[(2S)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-oxobutan-2-yl]carbamoyl]formamide is COc1ccc2c(c1)C(=O)N(C[C@H](NC(=O)NC=O)C(=O)Cc1c[nH]c(=O)c(C)c1)C2.
What is the InChIKey of N-[[(2S)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-oxobutan-2-yl]carbamoyl]formamide?
The InChIKey is TVCNXXUCWCWUCC-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22N4O6/c1-12-5-13(8-22-19(12)28)6-18(27)17(24-21(30)23-11-26)10-25-9-14-3-4-15(31-2)7-16(14)20(25)29/h3-5,7-8,11,17H,6,9-10H2,1-2H3,(H,22,28)(H2,23,24,26,30)/t17-/m0/s1.
What are the key properties of N-[[(2S)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-oxobutan-2-yl]carbamoyl]formamide?
N-[[(2S)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-oxobutan-2-yl]carbamoyl]formamide has a molecular weight of 426.43 g/mol, XLogP of 0.28, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-oxobutan-2-yl]carbamoyl]formamide is sourced from PubChem (CID 88568173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).