N-[(2S)-1-[(1R,2S,3S,6R,7S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide

C28H38N6O6 — CID 175840745

About N-[(2S)-1-[(1R,2S,3S,6R,7S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide

N-[(2S)-1-[(1R,2S,3S,6R,7S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 175840745) has the molecular formula C28H38N6O6 and a molecular weight of 554.65 g/mol. Its IUPAC name is N-[(2S)-1-[(1R,2S,3S,6R,7S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(1R,2S,3S,6R,7S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
• PubChem CID: 175840745
• Molecular Formula: C28H38N6O6
• Molecular Weight: 554.65 g/mol
• Exact Mass: 554.29
• IUPAC Name: N-[(2S)-1-[(1R,2S,3S,6R,7S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
• SMILES: Cc1cc(C(=O)N[C@H](C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(N)=O)[C@H]2C=C[C@@H]3C2)C(C)(C)C)no1
• InChI: InChI=1S/C28H38N6O6/c1-13-9-19(33-40-13)25(37)32-22(28(2,3)4)27(39)34-12-17-14-5-6-15(10-14)20(17)21(34)26(38)31-18(23(29)35)11-16-7-8-30-24(16)36/h5-6,9,14-18,20-22H,7-8,10-12H2,1-4H3,(H2,29,35)(H,30,36)(H,31,38)(H,32,37)/t14-,15+,16+,17-,18+,20+,21+,22-/m1/s1
• InChIKey: HRNRMEGQMCTWNA-BDZPRKPVSA-N
• XLogP: 0.27
• TPSA: 176.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.65
LogP ≤ 5	0.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(1R,2S,3S,6R,7S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?

The IUPAC name of N-[(2S)-1-[(1R,2S,3S,6R,7S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (CID 175840745) is N-[(2S)-1-[(1R,2S,3S,6R,7S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide.

What is the SMILES notation for N-[(2S)-1-[(1R,2S,3S,6R,7S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?

The canonical SMILES for N-[(2S)-1-[(1R,2S,3S,6R,7S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1cc(C(=O)N[C@H](C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(N)=O)[C@H]2C=C[C@@H]3C2)C(C)(C)C)no1.

What is the InChIKey of N-[(2S)-1-[(1R,2S,3S,6R,7S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?

The InChIKey is HRNRMEGQMCTWNA-BDZPRKPVSA-N. The full InChI is InChI=1S/C28H38N6O6/c1-13-9-19(33-40-13)25(37)32-22(28(2,3)4)27(39)34-12-17-14-5-6-15(10-14)20(17)21(34)26(38)31-18(23(29)35)11-16-7-8-30-24(16)36/h5-6,9,14-18,20-22H,7-8,10-12H2,1-4H3,(H2,29,35)(H,30,36)(H,31,38)(H,32,37)/t14-,15+,16+,17-,18+,20+,21+,22-/m1/s1.

What are the key properties of N-[(2S)-1-[(1R,2S,3S,6R,7S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?

N-[(2S)-1-[(1R,2S,3S,6R,7S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 554.65 g/mol, XLogP of 0.27, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(1R,2S,3S,6R,7S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 175840745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).