methyl N-[(2S)-1-[(3S)-3-[[(3S)-6,6-difluoro-2-hydroxy-1-oxo-1-(pyridin-4-ylmethylamino)heptan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C31H47F2N5O6 — CID 168976172

About methyl N-[(2S)-1-[(3S)-3-[[(3S)-6,6-difluoro-2-hydroxy-1-oxo-1-(pyridin-4-ylmethylamino)heptan-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)-6,6-difluoro-2-hydroxy-1-oxo-1-(pyridin-4-ylmethylamino)heptan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 168976172) has the molecular formula C31H47F2N5O6 and a molecular weight of 623.74 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(3S)-3-[[(3S)-6,6-difluoro-2-hydroxy-1-oxo-1-(pyridin-4-ylmethylamino)heptan-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)-6,6-difluoro-2-hydroxy-1-oxo-1-(pyridin-4-ylmethylamino)heptan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 168976172
• Molecular Formula: C31H47F2N5O6
• Molecular Weight: 623.74 g/mol
• Exact Mass: 623.35
• IUPAC Name: methyl N-[(2S)-1-[(3S)-3-[[(3S)-6,6-difluoro-2-hydroxy-1-oxo-1-(pyridin-4-ylmethylamino)heptan-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(=O)NCc1ccncc1)C(C)(C)C
• InChI: InChI=1S/C31H47F2N5O6/c1-29(2,3)24(37-28(43)44-5)27(42)38-19-31(12-7-6-8-13-31)17-22(38)25(40)36-21(9-14-30(4,32)33)23(39)26(41)35-18-20-10-15-34-16-11-20/h10-11,15-16,21-24,39H,6-9,12-14,17-19H2,1-5H3,(H,35,41)(H,36,40)(H,37,43)/t21-,22-,23?,24+/m0/s1
• InChIKey: CERAYCZDOOPKCC-HSFQVOSGSA-N
• XLogP: 3.30
• TPSA: 149.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.74
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(3S)-3-[[(3S)-6,6-difluoro-2-hydroxy-1-oxo-1-(pyridin-4-ylmethylamino)heptan-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)-6,6-difluoro-2-hydroxy-1-oxo-1-(pyridin-4-ylmethylamino)heptan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 168976172) is methyl N-[(2S)-1-[(3S)-3-[[(3S)-6,6-difluoro-2-hydroxy-1-oxo-1-(pyridin-4-ylmethylamino)heptan-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)-6,6-difluoro-2-hydroxy-1-oxo-1-(pyridin-4-ylmethylamino)heptan-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)-6,6-difluoro-2-hydroxy-1-oxo-1-(pyridin-4-ylmethylamino)heptan-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(=O)NCc1ccncc1)C(C)(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(3S)-3-[[(3S)-6,6-difluoro-2-hydroxy-1-oxo-1-(pyridin-4-ylmethylamino)heptan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is CERAYCZDOOPKCC-HSFQVOSGSA-N. The full InChI is InChI=1S/C31H47F2N5O6/c1-29(2,3)24(37-28(43)44-5)27(42)38-19-31(12-7-6-8-13-31)17-22(38)25(40)36-21(9-14-30(4,32)33)23(39)26(41)35-18-20-10-15-34-16-11-20/h10-11,15-16,21-24,39H,6-9,12-14,17-19H2,1-5H3,(H,35,41)(H,36,40)(H,37,43)/t21-,22-,23?,24+/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(3S)-3-[[(3S)-6,6-difluoro-2-hydroxy-1-oxo-1-(pyridin-4-ylmethylamino)heptan-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)-6,6-difluoro-2-hydroxy-1-oxo-1-(pyridin-4-ylmethylamino)heptan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 623.74 g/mol, XLogP of 3.30, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(3S)-3-[[(3S)-6,6-difluoro-2-hydroxy-1-oxo-1-(pyridin-4-ylmethylamino)heptan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 168976172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).