6-acetamido-N-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide

C42H52N4O5 — CID 6684112

IUPAC6-acetamido-N-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide
SMILESCC(=O)NCCCCCC(=O)NCc1cccc(-c2ccc([C@H]3OC(c4ccc(CO)cc4)[C@@H](C)[C@@H](CN(C)CCc4ccccn4)O3)cc2)c1
InChIInChI=1S/C42H52N4O5/c1-30-39(28-46(3)25-22-38-12-6-8-24-44-38)50-42(51-41(30)35-16-14-32(29-47)15-17-35)36-20-18-34(19-21-36)37-11-9-10-33(26-37)27-45-40(49)13-5-4-7-23-43-31(2)48/h6,8-12,14-21,24,26,30,39,41-42,47H,4-5,7,13,22-23,25,27-29H2,1-3H3,(H,43,48)(H,45,49)/t30-,39+,41?,42+/m0/s1
InChIKeyYTVXRPKAHYDXMP-HHWXRWQCSA-N
MW692.90 g/mol
LogP6.52
Rot. Bonds17

About 6-acetamido-N-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide

6-acetamido-N-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide (PubChem CID 6684112) has the molecular formula C42H52N4O5 and a molecular weight of 692.90 g/mol. Its IUPAC name is 6-acetamido-N-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide.

Molecular Properties

Compound Name6-acetamido-N-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide
PubChem CID6684112
Molecular FormulaC42H52N4O5
Molecular Weight692.90 g/mol
Exact Mass692.39
IUPAC Name6-acetamido-N-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide
SMILESCC(=O)NCCCCCC(=O)NCc1cccc(-c2ccc([C@H]3OC(c4ccc(CO)cc4)[C@@H](C)[C@@H](CN(C)CCc4ccccn4)O3)cc2)c1
InChIInChI=1S/C42H52N4O5/c1-30-39(28-46(3)25-22-38-12-6-8-24-44-38)50-42(51-41(30)35-16-14-32(29-47)15-17-35)36-20-18-34(19-21-36)37-11-9-10-33(26-37)27-45-40(49)13-5-4-7-23-43-31(2)48/h6,8-12,14-21,24,26,30,39,41-42,47H,4-5,7,13,22-23,25,27-29H2,1-3H3,(H,43,48)(H,45,49)/t30-,39+,41?,42+/m0/s1
InChIKeyYTVXRPKAHYDXMP-HHWXRWQCSA-N
XLogP6.52
TPSA113.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.90
LogP ≤ 56.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-acetamido-N-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid
CID 6684155
6-acetamido-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide
CID 5163803
[4-[2-[4-[3-(aminomethyl)phenyl]phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol
CID 4178996
N-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide
CID 6684104
N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
CID 3338016
1-ethyl-3-[[3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 6684159
[1-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate
CID 5083168
6-acetamido-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide
CID 3609068
2-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione
CID 6689854
1-benzyl-3-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea
CID 6689839
6-acetamido-N-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide
CID 6688591
2-[[(2R,4R,5S,6S)-2-[4-[3-[(6-acetamidohexanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6690431

Frequently Asked Questions

What is the IUPAC name of 6-acetamido-N-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide?
The IUPAC name of 6-acetamido-N-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide (CID 6684112) is 6-acetamido-N-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide.
What is the SMILES notation for 6-acetamido-N-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide?
The canonical SMILES for 6-acetamido-N-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide is CC(=O)NCCCCCC(=O)NCc1cccc(-c2ccc([C@H]3OC(c4ccc(CO)cc4)[C@@H](C)[C@@H](CN(C)CCc4ccccn4)O3)cc2)c1.
What is the InChIKey of 6-acetamido-N-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide?
The InChIKey is YTVXRPKAHYDXMP-HHWXRWQCSA-N. The full InChI is InChI=1S/C42H52N4O5/c1-30-39(28-46(3)25-22-38-12-6-8-24-44-38)50-42(51-41(30)35-16-14-32(29-47)15-17-35)36-20-18-34(19-21-36)37-11-9-10-33(26-37)27-45-40(49)13-5-4-7-23-43-31(2)48/h6,8-12,14-21,24,26,30,39,41-42,47H,4-5,7,13,22-23,25,27-29H2,1-3H3,(H,43,48)(H,45,49)/t30-,39+,41?,42+/m0/s1.
What are the key properties of 6-acetamido-N-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide?
6-acetamido-N-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide has a molecular weight of 692.90 g/mol, XLogP of 6.52, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetamido-N-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide is sourced from PubChem (CID 6684112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).