N-[[3-[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]phenyl]methyl]-N'-hydroxyhexanediamide

C45H60N4O7 — CID 6675678

About N-[[3-[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]phenyl]methyl]-N'-hydroxyhexanediamide

N-[[3-[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]phenyl]methyl]-N'-hydroxyhexanediamide (PubChem CID 6675678) has the molecular formula C45H60N4O7 and a molecular weight of 769.00 g/mol. Its IUPAC name is N-[[3-[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]phenyl]methyl]-N'-hydroxyhexanediamide.

Molecular Properties

• Compound Name: N-[[3-[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]phenyl]methyl]-N'-hydroxyhexanediamide
• PubChem CID: 6675678
• Molecular Formula: C45H60N4O7
• Molecular Weight: 769.00 g/mol
• Exact Mass: 768.45
• IUPAC Name: N-[[3-[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]phenyl]methyl]-N'-hydroxyhexanediamide
• 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(-c3cccc(CNC(=O)CCCCC(=O)NO)c3)cc2)O1
• InChI: InChI=1S/C45H60N4O7/c1-45(2,3)47-43(53)39-24-23-33-10-4-5-12-38(33)49(39)28-37-26-40(34-17-15-30(29-50)16-18-34)56-44(55-37)35-21-19-32(20-22-35)36-11-8-9-31(25-36)27-46-41(51)13-6-7-14-42(52)48-54/h8-9,11,15-22,25,33,37-40,44,50,54H,4-7,10,12-14,23-24,26-29H2,1-3H3,(H,46,51)(H,47,53)(H,48,52)/t33-,37-,38-,39-,40+,44+/m1/s1
• InChIKey: BSUUYEPQETYVCM-MWKWUFNCSA-N
• XLogP: 7.01
• TPSA: 149.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.00
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-[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]phenyl]methyl]-N'-hydroxyhexanediamide?

The IUPAC name of N-[[3-[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]phenyl]methyl]-N'-hydroxyhexanediamide (CID 6675678) is N-[[3-[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]phenyl]methyl]-N'-hydroxyhexanediamide.

What is the SMILES notation for N-[[3-[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]phenyl]methyl]-N'-hydroxyhexanediamide?

The canonical SMILES for N-[[3-[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]phenyl]methyl]-N'-hydroxyhexanediamide 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(-c3cccc(CNC(=O)CCCCC(=O)NO)c3)cc2)O1.

What is the InChIKey of N-[[3-[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]phenyl]methyl]-N'-hydroxyhexanediamide?

The InChIKey is BSUUYEPQETYVCM-MWKWUFNCSA-N. The full InChI is InChI=1S/C45H60N4O7/c1-45(2,3)47-43(53)39-24-23-33-10-4-5-12-38(33)49(39)28-37-26-40(34-17-15-30(29-50)16-18-34)56-44(55-37)35-21-19-32(20-22-35)36-11-8-9-31(25-36)27-46-41(51)13-6-7-14-42(52)48-54/h8-9,11,15-22,25,33,37-40,44,50,54H,4-7,10,12-14,23-24,26-29H2,1-3H3,(H,46,51)(H,47,53)(H,48,52)/t33-,37-,38-,39-,40+,44+/m1/s1.

What are the key properties of N-[[3-[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]phenyl]methyl]-N'-hydroxyhexanediamide?

N-[[3-[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]phenyl]methyl]-N'-hydroxyhexanediamide has a molecular weight of 769.00 g/mol, XLogP of 7.01, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[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]phenyl]methyl]-N'-hydroxyhexanediamide is sourced from PubChem (CID 6675678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).