N'-[[5-acetamido-6-[8-(carbamoylamino)-8-oxooctoxy]-3,4-dihydroxyoxan-2-yl]methyl]-N-[2-(3-methoxyphenyl)ethyl]decanediamide

C36H59N5O10 — CID 146619631

About N'-[[5-acetamido-6-[8-(carbamoylamino)-8-oxooctoxy]-3,4-dihydroxyoxan-2-yl]methyl]-N-[2-(3-methoxyphenyl)ethyl]decanediamide

N'-[[5-acetamido-6-[8-(carbamoylamino)-8-oxooctoxy]-3,4-dihydroxyoxan-2-yl]methyl]-N-[2-(3-methoxyphenyl)ethyl]decanediamide (PubChem CID 146619631) has the molecular formula C36H59N5O10 and a molecular weight of 721.89 g/mol. Its IUPAC name is N'-[[5-acetamido-6-[8-(carbamoylamino)-8-oxooctoxy]-3,4-dihydroxyoxan-2-yl]methyl]-N-[2-(3-methoxyphenyl)ethyl]decanediamide.

Molecular Properties

• Compound Name: N'-[[5-acetamido-6-[8-(carbamoylamino)-8-oxooctoxy]-3,4-dihydroxyoxan-2-yl]methyl]-N-[2-(3-methoxyphenyl)ethyl]decanediamide
• PubChem CID: 146619631
• Molecular Formula: C36H59N5O10
• Molecular Weight: 721.89 g/mol
• Exact Mass: 721.43
• IUPAC Name: N'-[[5-acetamido-6-[8-(carbamoylamino)-8-oxooctoxy]-3,4-dihydroxyoxan-2-yl]methyl]-N-[2-(3-methoxyphenyl)ethyl]decanediamide
• SMILES: COc1cccc(CCNC(=O)CCCCCCCCC(=O)NCC2OC(OCCCCCCCC(=O)NC(N)=O)C(NC(C)=O)C(O)C2O)c1
• InChI: InChI=1S/C36H59N5O10/c1-25(42)40-32-34(47)33(46)28(51-35(32)50-22-13-9-5-8-12-19-31(45)41-36(37)48)24-39-30(44)18-11-7-4-3-6-10-17-29(43)38-21-20-26-15-14-16-27(23-26)49-2/h14-16,23,28,32-35,46-47H,3-13,17-22,24H2,1-2H3,(H,38,43)(H,39,44)(H,40,42)(H3,37,41,45,48)
• InChIKey: CLOAOLWGSHMHDC-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 227.64 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.89
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[[5-acetamido-6-[8-(carbamoylamino)-8-oxooctoxy]-3,4-dihydroxyoxan-2-yl]methyl]-N-[2-(3-methoxyphenyl)ethyl]decanediamide?

The IUPAC name of N'-[[5-acetamido-6-[8-(carbamoylamino)-8-oxooctoxy]-3,4-dihydroxyoxan-2-yl]methyl]-N-[2-(3-methoxyphenyl)ethyl]decanediamide (CID 146619631) is N'-[[5-acetamido-6-[8-(carbamoylamino)-8-oxooctoxy]-3,4-dihydroxyoxan-2-yl]methyl]-N-[2-(3-methoxyphenyl)ethyl]decanediamide.

What is the SMILES notation for N'-[[5-acetamido-6-[8-(carbamoylamino)-8-oxooctoxy]-3,4-dihydroxyoxan-2-yl]methyl]-N-[2-(3-methoxyphenyl)ethyl]decanediamide?

The canonical SMILES for N'-[[5-acetamido-6-[8-(carbamoylamino)-8-oxooctoxy]-3,4-dihydroxyoxan-2-yl]methyl]-N-[2-(3-methoxyphenyl)ethyl]decanediamide is COc1cccc(CCNC(=O)CCCCCCCCC(=O)NCC2OC(OCCCCCCCC(=O)NC(N)=O)C(NC(C)=O)C(O)C2O)c1.

What is the InChIKey of N'-[[5-acetamido-6-[8-(carbamoylamino)-8-oxooctoxy]-3,4-dihydroxyoxan-2-yl]methyl]-N-[2-(3-methoxyphenyl)ethyl]decanediamide?

The InChIKey is CLOAOLWGSHMHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H59N5O10/c1-25(42)40-32-34(47)33(46)28(51-35(32)50-22-13-9-5-8-12-19-31(45)41-36(37)48)24-39-30(44)18-11-7-4-3-6-10-17-29(43)38-21-20-26-15-14-16-27(23-26)49-2/h14-16,23,28,32-35,46-47H,3-13,17-22,24H2,1-2H3,(H,38,43)(H,39,44)(H,40,42)(H3,37,41,45,48).

What are the key properties of N'-[[5-acetamido-6-[8-(carbamoylamino)-8-oxooctoxy]-3,4-dihydroxyoxan-2-yl]methyl]-N-[2-(3-methoxyphenyl)ethyl]decanediamide?

N'-[[5-acetamido-6-[8-(carbamoylamino)-8-oxooctoxy]-3,4-dihydroxyoxan-2-yl]methyl]-N-[2-(3-methoxyphenyl)ethyl]decanediamide has a molecular weight of 721.89 g/mol, XLogP of 2.09, 25 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[5-acetamido-6-[8-(carbamoylamino)-8-oxooctoxy]-3,4-dihydroxyoxan-2-yl]methyl]-N-[2-(3-methoxyphenyl)ethyl]decanediamide is sourced from PubChem (CID 146619631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).