4-[[4-[(2R,4R,6S)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid

C37H51N3O7 — CID 6703710

About 4-[[4-[(2R,4R,6S)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid

4-[[4-[(2R,4R,6S)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid (PubChem CID 6703710) has the molecular formula C37H51N3O7 and a molecular weight of 649.83 g/mol. Its IUPAC name is 4-[[4-[(2R,4R,6S)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[4-[(2R,4R,6S)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid
• PubChem CID: 6703710
• Molecular Formula: C37H51N3O7
• Molecular Weight: 649.83 g/mol
• Exact Mass: 649.37
• IUPAC Name: 4-[[4-[(2R,4R,6S)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid
• SMILES: CC(C)(C)NC(=O)[C@H]1CC[C@H]2CCCC[C@H]2N1C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2ccc(CNC(=O)CCC(=O)O)cc2)O1
• InChI: InChI=1S/C37H51N3O7/c1-37(2,3)39-35(45)31-17-16-26-6-4-5-7-30(26)40(31)22-29-20-32(27-12-10-25(23-41)11-13-27)47-36(46-29)28-14-8-24(9-15-28)21-38-33(42)18-19-34(43)44/h8-15,26,29-32,36,41H,4-7,16-23H2,1-3H3,(H,38,42)(H,39,45)(H,43,44)/t26-,29-,30-,31-,32+,36+/m1/s1
• InChIKey: JQOXRMKNBVXHTF-PTCAHGDJSA-N
• XLogP: 5.14
• TPSA: 137.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.83
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2R,4R,6S)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid?

The IUPAC name of 4-[[4-[(2R,4R,6S)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid (CID 6703710) is 4-[[4-[(2R,4R,6S)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[4-[(2R,4R,6S)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[4-[(2R,4R,6S)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid is CC(C)(C)NC(=O)[C@H]1CC[C@H]2CCCC[C@H]2N1C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2ccc(CNC(=O)CCC(=O)O)cc2)O1.

What is the InChIKey of 4-[[4-[(2R,4R,6S)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid?

The InChIKey is JQOXRMKNBVXHTF-PTCAHGDJSA-N. The full InChI is InChI=1S/C37H51N3O7/c1-37(2,3)39-35(45)31-17-16-26-6-4-5-7-30(26)40(31)22-29-20-32(27-12-10-25(23-41)11-13-27)47-36(46-29)28-14-8-24(9-15-28)21-38-33(42)18-19-34(43)44/h8-15,26,29-32,36,41H,4-7,16-23H2,1-3H3,(H,38,42)(H,39,45)(H,43,44)/t26-,29-,30-,31-,32+,36+/m1/s1.

What are the key properties of 4-[[4-[(2R,4R,6S)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid?

4-[[4-[(2R,4R,6S)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid has a molecular weight of 649.83 g/mol, XLogP of 5.14, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(2R,4R,6S)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 6703710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).