methyl N-[(2S)-1-[(3S,3aS,6aR)-3-[[(3S,6R)-1-(cyclopropylamino)-6-fluoro-1,2-dioxoheptan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C26H41FN4O6 — CID 177381076

About methyl N-[(2S)-1-[(3S,3aS,6aR)-3-[[(3S,6R)-1-(cyclopropylamino)-6-fluoro-1,2-dioxoheptan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(3S,3aS,6aR)-3-[[(3S,6R)-1-(cyclopropylamino)-6-fluoro-1,2-dioxoheptan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 177381076) has the molecular formula C26H41FN4O6 and a molecular weight of 524.63 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(3S,3aS,6aR)-3-[[(3S,6R)-1-(cyclopropylamino)-6-fluoro-1,2-dioxoheptan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(3S,3aS,6aR)-3-[[(3S,6R)-1-(cyclopropylamino)-6-fluoro-1,2-dioxoheptan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 177381076
• Molecular Formula: C26H41FN4O6
• Molecular Weight: 524.63 g/mol
• Exact Mass: 524.30
• IUPAC Name: methyl N-[(2S)-1-[(3S,3aS,6aR)-3-[[(3S,6R)-1-(cyclopropylamino)-6-fluoro-1,2-dioxoheptan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)N[C@@H](CC[C@@H](C)F)C(=O)C(=O)NC1CC1)C(C)(C)C
• InChI: InChI=1S/C26H41FN4O6/c1-14(27)9-12-18(20(32)23(34)28-16-10-11-16)29-22(33)19-17-8-6-7-15(17)13-31(19)24(35)21(26(2,3)4)30-25(36)37-5/h14-19,21H,6-13H2,1-5H3,(H,28,34)(H,29,33)(H,30,36)/t14-,15+,17+,18+,19+,21-/m1/s1
• InChIKey: DOJDAYNLZHPBRS-HIOQMPKLSA-N
• XLogP: 1.85
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.63
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(3S,3aS,6aR)-3-[[(3S,6R)-1-(cyclopropylamino)-6-fluoro-1,2-dioxoheptan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(3S,3aS,6aR)-3-[[(3S,6R)-1-(cyclopropylamino)-6-fluoro-1,2-dioxoheptan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 177381076) is methyl N-[(2S)-1-[(3S,3aS,6aR)-3-[[(3S,6R)-1-(cyclopropylamino)-6-fluoro-1,2-dioxoheptan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(3S,3aS,6aR)-3-[[(3S,6R)-1-(cyclopropylamino)-6-fluoro-1,2-dioxoheptan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(3S,3aS,6aR)-3-[[(3S,6R)-1-(cyclopropylamino)-6-fluoro-1,2-dioxoheptan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)N[C@@H](CC[C@@H](C)F)C(=O)C(=O)NC1CC1)C(C)(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(3S,3aS,6aR)-3-[[(3S,6R)-1-(cyclopropylamino)-6-fluoro-1,2-dioxoheptan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is DOJDAYNLZHPBRS-HIOQMPKLSA-N. The full InChI is InChI=1S/C26H41FN4O6/c1-14(27)9-12-18(20(32)23(34)28-16-10-11-16)29-22(33)19-17-8-6-7-15(17)13-31(19)24(35)21(26(2,3)4)30-25(36)37-5/h14-19,21H,6-13H2,1-5H3,(H,28,34)(H,29,33)(H,30,36)/t14-,15+,17+,18+,19+,21-/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(3S,3aS,6aR)-3-[[(3S,6R)-1-(cyclopropylamino)-6-fluoro-1,2-dioxoheptan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(3S,3aS,6aR)-3-[[(3S,6R)-1-(cyclopropylamino)-6-fluoro-1,2-dioxoheptan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 524.63 g/mol, XLogP of 1.85, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(3S,3aS,6aR)-3-[[(3S,6R)-1-(cyclopropylamino)-6-fluoro-1,2-dioxoheptan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 177381076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).