(2R,4aR,8aR)-N-tert-butyl-1-[[(2R,4R,5S,6S)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide

C41H55F3N4O6 — CID 6692698

About (2R,4aR,8aR)-N-tert-butyl-1-[[(2R,4R,5S,6S)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide

(2R,4aR,8aR)-N-tert-butyl-1-[[(2R,4R,5S,6S)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide (PubChem CID 6692698) has the molecular formula C41H55F3N4O6 and a molecular weight of 756.91 g/mol. Its IUPAC name is (2R,4aR,8aR)-N-tert-butyl-1-[[(2R,4R,5S,6S)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4aR,8aR)-N-tert-butyl-1-[[(2R,4R,5S,6S)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide
• PubChem CID: 6692698
• Molecular Formula: C41H55F3N4O6
• Molecular Weight: 756.91 g/mol
• Exact Mass: 756.41
• IUPAC Name: (2R,4aR,8aR)-N-tert-butyl-1-[[(2R,4R,5S,6S)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide
• SMILES: C[C@@H]1[C@H](CN2[C@@H](C(=O)NC(C)(C)C)CC[C@H]3CCCC[C@H]32)O[C@H](c2ccc(CNC(=O)[C@@H]3CCCN3C(=O)C(F)(F)F)cc2)O[C@@H]1c1ccc(CO)cc1
• InChI: InChI=1S/C41H55F3N4O6/c1-25-34(23-48-31-9-6-5-8-28(31)19-20-33(48)37(51)46-40(2,3)4)53-38(54-35(25)29-15-13-27(24-49)14-16-29)30-17-11-26(12-18-30)22-45-36(50)32-10-7-21-47(32)39(52)41(42,43)44/h11-18,25,28,31-35,38,49H,5-10,19-24H2,1-4H3,(H,45,50)(H,46,51)/t25-,28-,31-,32+,33-,34+,35+,38+/m1/s1
• InChIKey: NTJKGABWVBNJTQ-FBQKTRRKSA-N
• XLogP: 6.08
• TPSA: 120.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.91
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,8aR)-N-tert-butyl-1-[[(2R,4R,5S,6S)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide?

The IUPAC name of (2R,4aR,8aR)-N-tert-butyl-1-[[(2R,4R,5S,6S)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide (CID 6692698) is (2R,4aR,8aR)-N-tert-butyl-1-[[(2R,4R,5S,6S)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide.

What is the SMILES notation for (2R,4aR,8aR)-N-tert-butyl-1-[[(2R,4R,5S,6S)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide?

The canonical SMILES for (2R,4aR,8aR)-N-tert-butyl-1-[[(2R,4R,5S,6S)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide is C[C@@H]1[C@H](CN2[C@@H](C(=O)NC(C)(C)C)CC[C@H]3CCCC[C@H]32)O[C@H](c2ccc(CNC(=O)[C@@H]3CCCN3C(=O)C(F)(F)F)cc2)O[C@@H]1c1ccc(CO)cc1.

What is the InChIKey of (2R,4aR,8aR)-N-tert-butyl-1-[[(2R,4R,5S,6S)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide?

The InChIKey is NTJKGABWVBNJTQ-FBQKTRRKSA-N. The full InChI is InChI=1S/C41H55F3N4O6/c1-25-34(23-48-31-9-6-5-8-28(31)19-20-33(48)37(51)46-40(2,3)4)53-38(54-35(25)29-15-13-27(24-49)14-16-29)30-17-11-26(12-18-30)22-45-36(50)32-10-7-21-47(32)39(52)41(42,43)44/h11-18,25,28,31-35,38,49H,5-10,19-24H2,1-4H3,(H,45,50)(H,46,51)/t25-,28-,31-,32+,33-,34+,35+,38+/m1/s1.

What are the key properties of (2R,4aR,8aR)-N-tert-butyl-1-[[(2R,4R,5S,6S)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide?

(2R,4aR,8aR)-N-tert-butyl-1-[[(2R,4R,5S,6S)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide has a molecular weight of 756.91 g/mol, XLogP of 6.08, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4aR,8aR)-N-tert-butyl-1-[[(2R,4R,5S,6S)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide is sourced from PubChem (CID 6692698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).