6-acetamido-N-[4-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanamide

C42H67N3O5 — CID 6707228

IUPAC6-acetamido-N-[4-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanamide
SMILESCCCCCCCCN(CCCCCCCC)C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2ccc(NC(=O)CCCCCNC(C)=O)cc2)O1
InChIInChI=1S/C42H67N3O5/c1-4-6-8-10-12-17-29-45(30-18-13-11-9-7-5-2)32-39-31-40(36-22-20-35(33-46)21-23-36)50-42(49-39)37-24-26-38(27-25-37)44-41(48)19-15-14-16-28-43-34(3)47/h20-27,39-40,42,46H,4-19,28-33H2,1-3H3,(H,43,47)(H,44,48)/t39-,40+,42+/m0/s1
InChIKeyYIXQGMDBJBYJAY-MQFHWOLUSA-N
MW694.01 g/mol
LogP9.38
Rot. Bonds26

About 6-acetamido-N-[4-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanamide

6-acetamido-N-[4-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanamide (PubChem CID 6707228) has the molecular formula C42H67N3O5 and a molecular weight of 694.01 g/mol. Its IUPAC name is 6-acetamido-N-[4-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanamide.

Molecular Properties

Compound Name6-acetamido-N-[4-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanamide
PubChem CID6707228
Molecular FormulaC42H67N3O5
Molecular Weight694.01 g/mol
Exact Mass693.51
IUPAC Name6-acetamido-N-[4-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanamide
SMILESCCCCCCCCN(CCCCCCCC)C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2ccc(NC(=O)CCCCCNC(C)=O)cc2)O1
InChIInChI=1S/C42H67N3O5/c1-4-6-8-10-12-17-29-45(30-18-13-11-9-7-5-2)32-39-31-40(36-22-20-35(33-46)21-23-36)50-42(49-39)37-24-26-38(27-25-37)44-41(48)19-15-14-16-28-43-34(3)47/h20-27,39-40,42,46H,4-19,28-33H2,1-3H3,(H,43,47)(H,44,48)/t39-,40+,42+/m0/s1
InChIKeyYIXQGMDBJBYJAY-MQFHWOLUSA-N
XLogP9.38
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.01
LogP ≤ 59.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-acetamido-N-[[4-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]hexanamide
CID 6703823
N-[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide
CID 3327241
7-[4-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid
CID 6675728
1-[4-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-3-ethylurea
CID 6708278
6-acetamido-N-[[3-[3-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide
CID 6703889
8-[[4-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-8-oxooctanoic acid
CID 6679343
6-acetamido-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]hexanamide
CID 6706871
7-[3-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid
CID 3287380
N'-(2-aminophenyl)-N-[[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide
CID 3940468
N'-(2-aminophenyl)-N-[[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]octanediamide
CID 3945829
1-(1-adamantyl)-3-[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]urea
CID 3690144
6-acetamido-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]hexanamide
CID 6706304

Frequently Asked Questions

What is the IUPAC name of 6-acetamido-N-[4-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanamide?
The IUPAC name of 6-acetamido-N-[4-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanamide (CID 6707228) is 6-acetamido-N-[4-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanamide.
What is the SMILES notation for 6-acetamido-N-[4-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanamide?
The canonical SMILES for 6-acetamido-N-[4-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanamide is CCCCCCCCN(CCCCCCCC)C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2ccc(NC(=O)CCCCCNC(C)=O)cc2)O1.
What is the InChIKey of 6-acetamido-N-[4-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanamide?
The InChIKey is YIXQGMDBJBYJAY-MQFHWOLUSA-N. The full InChI is InChI=1S/C42H67N3O5/c1-4-6-8-10-12-17-29-45(30-18-13-11-9-7-5-2)32-39-31-40(36-22-20-35(33-46)21-23-36)50-42(49-39)37-24-26-38(27-25-37)44-41(48)19-15-14-16-28-43-34(3)47/h20-27,39-40,42,46H,4-19,28-33H2,1-3H3,(H,43,47)(H,44,48)/t39-,40+,42+/m0/s1.
What are the key properties of 6-acetamido-N-[4-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanamide?
6-acetamido-N-[4-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanamide has a molecular weight of 694.01 g/mol, XLogP of 9.38, 26 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetamido-N-[4-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]hexanamide is sourced from PubChem (CID 6707228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).