N-[[5-acetamido-6-(6-aminohexoxy)-3,4-dihydroxyoxan-2-yl]methyl]-3-(3-methoxyphenyl)propanamide

C24H39N3O7 — CID 129151947

IUPACN-[[5-acetamido-6-(6-aminohexoxy)-3,4-dihydroxyoxan-2-yl]methyl]-3-(3-methoxyphenyl)propanamide
SMILESCOc1cccc(CCC(=O)NCC2OC(OCCCCCCN)C(NC(C)=O)C(O)C2O)c1
InChIInChI=1S/C24H39N3O7/c1-16(28)27-21-23(31)22(30)19(34-24(21)33-13-6-4-3-5-12-25)15-26-20(29)11-10-17-8-7-9-18(14-17)32-2/h7-9,14,19,21-24,30-31H,3-6,10-13,15,25H2,1-2H3,(H,26,29)(H,27,28)
InChIKeyRPPDRKVLXWJPNL-UHFFFAOYSA-N
MW481.59 g/mol
LogP0.23
Rot. Bonds14

About N-[[5-acetamido-6-(6-aminohexoxy)-3,4-dihydroxyoxan-2-yl]methyl]-3-(3-methoxyphenyl)propanamide

N-[[5-acetamido-6-(6-aminohexoxy)-3,4-dihydroxyoxan-2-yl]methyl]-3-(3-methoxyphenyl)propanamide (PubChem CID 129151947) has the molecular formula C24H39N3O7 and a molecular weight of 481.59 g/mol. Its IUPAC name is N-[[5-acetamido-6-(6-aminohexoxy)-3,4-dihydroxyoxan-2-yl]methyl]-3-(3-methoxyphenyl)propanamide.

Molecular Properties

Compound NameN-[[5-acetamido-6-(6-aminohexoxy)-3,4-dihydroxyoxan-2-yl]methyl]-3-(3-methoxyphenyl)propanamide
PubChem CID129151947
Molecular FormulaC24H39N3O7
Molecular Weight481.59 g/mol
Exact Mass481.28
IUPAC NameN-[[5-acetamido-6-(6-aminohexoxy)-3,4-dihydroxyoxan-2-yl]methyl]-3-(3-methoxyphenyl)propanamide
SMILESCOc1cccc(CCC(=O)NCC2OC(OCCCCCCN)C(NC(C)=O)C(O)C2O)c1
InChIInChI=1S/C24H39N3O7/c1-16(28)27-21-23(31)22(30)19(34-24(21)33-13-6-4-3-5-12-25)15-26-20(29)11-10-17-8-7-9-18(14-17)32-2/h7-9,14,19,21-24,30-31H,3-6,10-13,15,25H2,1-2H3,(H,26,29)(H,27,28)
InChIKeyRPPDRKVLXWJPNL-UHFFFAOYSA-N
XLogP0.23
TPSA152.37 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 50.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N'-[[5-acetamido-6-[8-(carbamoylamino)-8-oxooctoxy]-3,4-dihydroxyoxan-2-yl]methyl]-N-[2-(3-methoxyphenyl)ethyl]decanediamide
CID 146619631
N-[6-[3-acetamido-4,5-dihydroxy-6-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]oxan-2-yl]oxyhexyl]-N'-(3-methoxypropyl)-2,2,4,4-tetramethylpentanediamide
CID 123289812
N-[6-[3-acetamido-4,5-dihydroxy-6-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]oxan-2-yl]oxyhexyl]-N'-(propan-2-yloxymethyl)propanediamide
CID 129148777
N-[5-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]-3-(4-methyl-2,5-dioxofuran-3-yl)propanamide
CID 58655219
N-(4-methoxybutyl)-3-(3-methoxyphenyl)propanamide
CID 110418006
benzyl 8-[3-acetamido-4-hydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-5-methyloxan-2-yl]oxyoctanoate
CID 158382427
N-[(2S,3S,4R,5S,6R)-2-(2-aminoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 68989394
N-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methoxy]oxan-3-yl]acetamide
CID 124759442
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-octadecoxyoxan-3-yl]acetamide
CID 22465082
N-[5-[4-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[[3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-2-(5-aminopentoxy)-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 139331869
N-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]-3-(4-methyl-2,5-dioxofuran-3-yl)propanamide;1-deuteriopropane
CID 161398642
5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-(propanoylamino)propyl]pentanamide
CID 155804468

Frequently Asked Questions

What is the IUPAC name of N-[[5-acetamido-6-(6-aminohexoxy)-3,4-dihydroxyoxan-2-yl]methyl]-3-(3-methoxyphenyl)propanamide?
The IUPAC name of N-[[5-acetamido-6-(6-aminohexoxy)-3,4-dihydroxyoxan-2-yl]methyl]-3-(3-methoxyphenyl)propanamide (CID 129151947) is N-[[5-acetamido-6-(6-aminohexoxy)-3,4-dihydroxyoxan-2-yl]methyl]-3-(3-methoxyphenyl)propanamide.
What is the SMILES notation for N-[[5-acetamido-6-(6-aminohexoxy)-3,4-dihydroxyoxan-2-yl]methyl]-3-(3-methoxyphenyl)propanamide?
The canonical SMILES for N-[[5-acetamido-6-(6-aminohexoxy)-3,4-dihydroxyoxan-2-yl]methyl]-3-(3-methoxyphenyl)propanamide is COc1cccc(CCC(=O)NCC2OC(OCCCCCCN)C(NC(C)=O)C(O)C2O)c1.
What is the InChIKey of N-[[5-acetamido-6-(6-aminohexoxy)-3,4-dihydroxyoxan-2-yl]methyl]-3-(3-methoxyphenyl)propanamide?
The InChIKey is RPPDRKVLXWJPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3O7/c1-16(28)27-21-23(31)22(30)19(34-24(21)33-13-6-4-3-5-12-25)15-26-20(29)11-10-17-8-7-9-18(14-17)32-2/h7-9,14,19,21-24,30-31H,3-6,10-13,15,25H2,1-2H3,(H,26,29)(H,27,28).
What are the key properties of N-[[5-acetamido-6-(6-aminohexoxy)-3,4-dihydroxyoxan-2-yl]methyl]-3-(3-methoxyphenyl)propanamide?
N-[[5-acetamido-6-(6-aminohexoxy)-3,4-dihydroxyoxan-2-yl]methyl]-3-(3-methoxyphenyl)propanamide has a molecular weight of 481.59 g/mol, XLogP of 0.23, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-acetamido-6-(6-aminohexoxy)-3,4-dihydroxyoxan-2-yl]methyl]-3-(3-methoxyphenyl)propanamide is sourced from PubChem (CID 129151947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).