[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate

C18H23N3O6 — CID 98379122

IUPAC[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
SMILESCC(C)NC(=O)NC(=O)[C@H](C)OC(=O)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C18H23N3O6/c1-8(2)19-18(26)20-15(23)9(3)27-12(22)7-21-16(24)13-10-4-5-11(6-10)14(13)17(21)25/h4-5,8-11,13-14H,6-7H2,1-3H3,(H2,19,20,23,26)/t9-,10-,11-,13-,14-/m0/s1
InChIKeyCCBPHCLYOVUDIC-GRLWGSQLSA-N
MW377.40 g/mol
LogP-0.04
Rot. Bonds5

About [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate

[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate (PubChem CID 98379122) has the molecular formula C18H23N3O6 and a molecular weight of 377.40 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
PubChem CID98379122
Molecular FormulaC18H23N3O6
Molecular Weight377.40 g/mol
Exact Mass377.16
IUPAC Name[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
SMILESCC(C)NC(=O)NC(=O)[C@H](C)OC(=O)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C18H23N3O6/c1-8(2)19-18(26)20-15(23)9(3)27-12(22)7-21-16(24)13-10-4-5-11(6-10)14(13)17(21)25/h4-5,8-11,13-14H,6-7H2,1-3H3,(H2,19,20,23,26)/t9-,10-,11-,13-,14-/m0/s1
InChIKeyCCBPHCLYOVUDIC-GRLWGSQLSA-N
XLogP-0.04
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
CID 46671758
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 8565941
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 8880808
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 11928545
ethyl 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
CID 98176611
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8959308
[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 11924797
(2R)-2-[[2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]amino]propanoic acid
CID 98147880
N-[(2S)-butan-2-yl]-2-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 99860174
2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(2-methylpropyl)acetamide
CID 98869412
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 9061305
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7951287

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate?
The IUPAC name of [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate (CID 98379122) is [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate.
What is the SMILES notation for [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate?
The canonical SMILES for [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate is CC(C)NC(=O)NC(=O)[C@H](C)OC(=O)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1.
What is the InChIKey of [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate?
The InChIKey is CCBPHCLYOVUDIC-GRLWGSQLSA-N. The full InChI is InChI=1S/C18H23N3O6/c1-8(2)19-18(26)20-15(23)9(3)27-12(22)7-21-16(24)13-10-4-5-11(6-10)14(13)17(21)25/h4-5,8-11,13-14H,6-7H2,1-3H3,(H2,19,20,23,26)/t9-,10-,11-,13-,14-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate?
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate has a molecular weight of 377.40 g/mol, XLogP of -0.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate is sourced from PubChem (CID 98379122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).