3-[(2R)-2-(carbamoylamino)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-3-oxopropan-2-yl]-4-methylbenzamide

C21H22N4O5 — CID 89070279

IUPAC3-[(2R)-2-(carbamoylamino)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-3-oxopropan-2-yl]-4-methylbenzamide
SMILESCOc1ccc2c(c1)C(=O)N(C[C@](C=O)(NC(N)=O)c1cc(C(N)=O)ccc1C)C2
InChIInChI=1S/C21H22N4O5/c1-12-3-4-13(18(22)27)7-17(12)21(11-26,24-20(23)29)10-25-9-14-5-6-15(30-2)8-16(14)19(25)28/h3-8,11H,9-10H2,1-2H3,(H2,22,27)(H3,23,24,29)/t21-/m1/s1
InChIKeySBDGSVYEDSKKHP-OAQYLSRUSA-N
MW410.43 g/mol
LogP0.82
Rot. Bonds7

About 3-[(2R)-2-(carbamoylamino)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-3-oxopropan-2-yl]-4-methylbenzamide

3-[(2R)-2-(carbamoylamino)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-3-oxopropan-2-yl]-4-methylbenzamide (PubChem CID 89070279) has the molecular formula C21H22N4O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is 3-[(2R)-2-(carbamoylamino)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-3-oxopropan-2-yl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[(2R)-2-(carbamoylamino)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-3-oxopropan-2-yl]-4-methylbenzamide
PubChem CID89070279
Molecular FormulaC21H22N4O5
Molecular Weight410.43 g/mol
Exact Mass410.16
IUPAC Name3-[(2R)-2-(carbamoylamino)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-3-oxopropan-2-yl]-4-methylbenzamide
SMILESCOc1ccc2c(c1)C(=O)N(C[C@](C=O)(NC(N)=O)c1cc(C(N)=O)ccc1C)C2
InChIInChI=1S/C21H22N4O5/c1-12-3-4-13(18(22)27)7-17(12)21(11-26,24-20(23)29)10-25-9-14-5-6-15(30-2)8-16(14)19(25)28/h3-8,11H,9-10H2,1-2H3,(H2,22,27)(H3,23,24,29)/t21-/m1/s1
InChIKeySBDGSVYEDSKKHP-OAQYLSRUSA-N
XLogP0.82
TPSA144.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2-(1-methylpyrazol-4-yl)-3-oxopropan-2-yl]-3-methylurea
CID 89344272
2-(hydroxymethyl)-6-methoxy-3H-isoindol-1-one
CID 70313346
(2S)-N-carbamoyl-2-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]but-3-ynamide
CID 118927873
2-(iodomethyl)-6-methoxy-3H-isoindol-1-one
CID 70233754
N-formyl-3-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2-(methylamino)-2-(4-methylsulfinylphenyl)propanamide
CID 143512862
methyl 2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-5-carboxylate
CID 58243740
(2S)-2-formamido-3-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-methyl-2-pyrazin-2-ylpropanamide
CID 88973938
[2-[1-(2-ethynylphenyl)piperidin-4-yl]-1-(6-methoxy-3-oxo-1H-isoindol-2-yl)-3-oxopropan-2-yl]urea
CID 89205822
methyl (2S)-3-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2-(methylamino)-2-(2H-triazol-4-yl)propanoate
CID 70792503
methyl 6-[(E,3S)-2-cyclopropyl-4-formamido-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-methyl-4-oxobut-1-enyl]-5-methylpyridine-3-carboxylate
CID 143989262
N-formyl-3-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2-methyl-2-(6-pyridin-3-yl-3-pyridinyl)propanamide
CID 118927879
1-[4-[(1R)-1-(formylcarbamoylamino)-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)ethyl]phenyl]cyclopropane-1-carboxamide
CID 88570087

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-(carbamoylamino)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-3-oxopropan-2-yl]-4-methylbenzamide?
The IUPAC name of 3-[(2R)-2-(carbamoylamino)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-3-oxopropan-2-yl]-4-methylbenzamide (CID 89070279) is 3-[(2R)-2-(carbamoylamino)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-3-oxopropan-2-yl]-4-methylbenzamide.
What is the SMILES notation for 3-[(2R)-2-(carbamoylamino)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-3-oxopropan-2-yl]-4-methylbenzamide?
The canonical SMILES for 3-[(2R)-2-(carbamoylamino)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-3-oxopropan-2-yl]-4-methylbenzamide is COc1ccc2c(c1)C(=O)N(C[C@](C=O)(NC(N)=O)c1cc(C(N)=O)ccc1C)C2.
What is the InChIKey of 3-[(2R)-2-(carbamoylamino)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-3-oxopropan-2-yl]-4-methylbenzamide?
The InChIKey is SBDGSVYEDSKKHP-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H22N4O5/c1-12-3-4-13(18(22)27)7-17(12)21(11-26,24-20(23)29)10-25-9-14-5-6-15(30-2)8-16(14)19(25)28/h3-8,11H,9-10H2,1-2H3,(H2,22,27)(H3,23,24,29)/t21-/m1/s1.
What are the key properties of 3-[(2R)-2-(carbamoylamino)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-3-oxopropan-2-yl]-4-methylbenzamide?
3-[(2R)-2-(carbamoylamino)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-3-oxopropan-2-yl]-4-methylbenzamide has a molecular weight of 410.43 g/mol, XLogP of 0.82, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-(carbamoylamino)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-3-oxopropan-2-yl]-4-methylbenzamide is sourced from PubChem (CID 89070279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).