N-[(1S)-2-[[(2S)-1-[(3S,3aS,6aR)-3-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-3-oxo-1,2-oxazole-5-carboxamide

C35H52N6O8 — CID 10190138

About N-[(1S)-2-[[(2S)-1-[(3S,3aS,6aR)-3-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-3-oxo-1,2-oxazole-5-carboxamide

N-[(1S)-2-[[(2S)-1-[(3S,3aS,6aR)-3-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-3-oxo-1,2-oxazole-5-carboxamide (PubChem CID 10190138) has the molecular formula C35H52N6O8 and a molecular weight of 684.84 g/mol. Its IUPAC name is N-[(1S)-2-[[(2S)-1-[(3S,3aS,6aR)-3-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-3-oxo-1,2-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2-[[(2S)-1-[(3S,3aS,6aR)-3-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-3-oxo-1,2-oxazole-5-carboxamide
• PubChem CID: 10190138
• Molecular Formula: C35H52N6O8
• Molecular Weight: 684.84 g/mol
• Exact Mass: 684.38
• IUPAC Name: N-[(1S)-2-[[(2S)-1-[(3S,3aS,6aR)-3-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-3-oxo-1,2-oxazole-5-carboxamide
• SMILES: CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cc(=O)[nH]o1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C35H52N6O8/c1-5-10-23(28(43)33(47)36-21-15-16-21)37-32(46)27-22-14-9-13-20(22)18-41(27)34(48)29(35(2,3)4)39-31(45)26(19-11-7-6-8-12-19)38-30(44)24-17-25(42)40-49-24/h17,19-23,26-27,29H,5-16,18H2,1-4H3,(H,36,47)(H,37,46)(H,38,44)(H,39,45)(H,40,42)/t20-,22-,23-,26-,27-,29+/m0/s1
• InChIKey: GGQBHHXGCUNHDF-MWHSWQKKSA-N
• XLogP: 1.94
• TPSA: 199.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	684.84
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[[(2S)-1-[(3S,3aS,6aR)-3-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-3-oxo-1,2-oxazole-5-carboxamide?

The IUPAC name of N-[(1S)-2-[[(2S)-1-[(3S,3aS,6aR)-3-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-3-oxo-1,2-oxazole-5-carboxamide (CID 10190138) is N-[(1S)-2-[[(2S)-1-[(3S,3aS,6aR)-3-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-3-oxo-1,2-oxazole-5-carboxamide.

What is the SMILES notation for N-[(1S)-2-[[(2S)-1-[(3S,3aS,6aR)-3-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-3-oxo-1,2-oxazole-5-carboxamide?

The canonical SMILES for N-[(1S)-2-[[(2S)-1-[(3S,3aS,6aR)-3-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-3-oxo-1,2-oxazole-5-carboxamide is CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cc(=O)[nH]o1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1.

What is the InChIKey of N-[(1S)-2-[[(2S)-1-[(3S,3aS,6aR)-3-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-3-oxo-1,2-oxazole-5-carboxamide?

The InChIKey is GGQBHHXGCUNHDF-MWHSWQKKSA-N. The full InChI is InChI=1S/C35H52N6O8/c1-5-10-23(28(43)33(47)36-21-15-16-21)37-32(46)27-22-14-9-13-20(22)18-41(27)34(48)29(35(2,3)4)39-31(45)26(19-11-7-6-8-12-19)38-30(44)24-17-25(42)40-49-24/h17,19-23,26-27,29H,5-16,18H2,1-4H3,(H,36,47)(H,37,46)(H,38,44)(H,39,45)(H,40,42)/t20-,22-,23-,26-,27-,29+/m0/s1.

What are the key properties of N-[(1S)-2-[[(2S)-1-[(3S,3aS,6aR)-3-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-3-oxo-1,2-oxazole-5-carboxamide?

N-[(1S)-2-[[(2S)-1-[(3S,3aS,6aR)-3-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-3-oxo-1,2-oxazole-5-carboxamide has a molecular weight of 684.84 g/mol, XLogP of 1.94, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-[[(2S)-1-[(3S,3aS,6aR)-3-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-3-oxo-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 10190138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).