methyl N-[(2S)-1-[(3S)-3-[[(3S)-1-amino-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C25H40F2N4O6 — CID 168976339

About methyl N-[(2S)-1-[(3S)-3-[[(3S)-1-amino-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(3S)-3-[[(3S)-1-amino-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 168976339) has the molecular formula C25H40F2N4O6 and a molecular weight of 530.61 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(3S)-3-[[(3S)-1-amino-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(3S)-3-[[(3S)-1-amino-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 168976339
• Molecular Formula: C25H40F2N4O6
• Molecular Weight: 530.61 g/mol
• Exact Mass: 530.29
• IUPAC Name: methyl N-[(2S)-1-[(3S)-3-[[(3S)-1-amino-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CC2(CCCCC2)C[C@H]1C(=O)N[C@@H](CCC(C)(F)F)C(=O)C(N)=O)C(C)(C)C
• InChI: InChI=1S/C25H40F2N4O6/c1-23(2,3)18(30-22(36)37-5)21(35)31-14-25(10-7-6-8-11-25)13-16(31)20(34)29-15(17(32)19(28)33)9-12-24(4,26)27/h15-16,18H,6-14H2,1-5H3,(H2,28,33)(H,29,34)(H,30,36)/t15-,16-,18+/m0/s1
• InChIKey: SMQQOJDQJBWRCU-XYJFISCASA-N
• XLogP: 2.28
• TPSA: 147.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.61
LogP ≤ 5	2.28
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)-3-[[(3S)-1-amino-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(3S)-3-[[(3S)-1-amino-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 168976339) is methyl N-[(2S)-1-[(3S)-3-[[(3S)-1-amino-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(3S)-3-[[(3S)-1-amino-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(3S)-3-[[(3S)-1-amino-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CC2(CCCCC2)C[C@H]1C(=O)N[C@@H](CCC(C)(F)F)C(=O)C(N)=O)C(C)(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(3S)-3-[[(3S)-1-amino-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is SMQQOJDQJBWRCU-XYJFISCASA-N. The full InChI is InChI=1S/C25H40F2N4O6/c1-23(2,3)18(30-22(36)37-5)21(35)31-14-25(10-7-6-8-11-25)13-16(31)20(34)29-15(17(32)19(28)33)9-12-24(4,26)27/h15-16,18H,6-14H2,1-5H3,(H2,28,33)(H,29,34)(H,30,36)/t15-,16-,18+/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(3S)-3-[[(3S)-1-amino-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(3S)-3-[[(3S)-1-amino-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 530.61 g/mol, XLogP of 2.28, 9 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)-3-[[(3S)-1-amino-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 168976339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).