methyl N-[(2S)-1-[(7S)-7-[[(3S)-1-amino-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-6-azaspiro[2.5]octan-6-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C23H36F2N4O6 — CID 168976108

About methyl N-[(2S)-1-[(7S)-7-[[(3S)-1-amino-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-6-azaspiro[2.5]octan-6-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(7S)-7-[[(3S)-1-amino-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-6-azaspiro[2.5]octan-6-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 168976108) has the molecular formula C23H36F2N4O6 and a molecular weight of 502.56 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(7S)-7-[[(3S)-1-amino-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-6-azaspiro[2.5]octan-6-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(7S)-7-[[(3S)-1-amino-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-6-azaspiro[2.5]octan-6-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 168976108
• Molecular Formula: C23H36F2N4O6
• Molecular Weight: 502.56 g/mol
• Exact Mass: 502.26
• IUPAC Name: methyl N-[(2S)-1-[(7S)-7-[[(3S)-1-amino-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-6-azaspiro[2.5]octan-6-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC2(CC2)C[C@H]1C(=O)N[C@@H](CCC(C)(F)F)C(=O)C(N)=O)C(C)(C)C
• InChI: InChI=1S/C23H36F2N4O6/c1-21(2,3)16(28-20(34)35-5)19(33)29-11-10-23(8-9-23)12-14(29)18(32)27-13(15(30)17(26)31)6-7-22(4,24)25/h13-14,16H,6-12H2,1-5H3,(H2,26,31)(H,27,32)(H,28,34)/t13-,14-,16+/m0/s1
• InChIKey: QFTTVHGJIGPMTG-OFQRWUPVSA-N
• XLogP: 1.50
• TPSA: 147.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.56
LogP ≤ 5	1.50
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-[(7S)-7-[[(3S)-1-amino-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-6-azaspiro[2.5]octan-6-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(7S)-7-[[(3S)-1-amino-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-6-azaspiro[2.5]octan-6-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 168976108) is methyl N-[(2S)-1-[(7S)-7-[[(3S)-1-amino-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-6-azaspiro[2.5]octan-6-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(7S)-7-[[(3S)-1-amino-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-6-azaspiro[2.5]octan-6-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(7S)-7-[[(3S)-1-amino-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-6-azaspiro[2.5]octan-6-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC2(CC2)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-[(7S)-7-[[(3S)-1-amino-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-6-azaspiro[2.5]octan-6-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is QFTTVHGJIGPMTG-OFQRWUPVSA-N. The full InChI is InChI=1S/C23H36F2N4O6/c1-21(2,3)16(28-20(34)35-5)19(33)29-11-10-23(8-9-23)12-14(29)18(32)27-13(15(30)17(26)31)6-7-22(4,24)25/h13-14,16H,6-12H2,1-5H3,(H2,26,31)(H,27,32)(H,28,34)/t13-,14-,16+/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(7S)-7-[[(3S)-1-amino-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-6-azaspiro[2.5]octan-6-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(7S)-7-[[(3S)-1-amino-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-6-azaspiro[2.5]octan-6-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 502.56 g/mol, XLogP of 1.50, 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-[(7S)-7-[[(3S)-1-amino-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-6-azaspiro[2.5]octan-6-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 168976108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).