N-[(2R)-2-[2-[2-[2-[2-[2-[2-[(2R,6R)-3-acetamido-5,6-dihydroxy-7-(hydroxymethyl)oxepan-2-yl]oxyethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]-5-hydroxy-7,7-bis(hydroxymethyl)oxepan-3-yl]acetamide

C31H59N3O16 — CID 174041489

IUPACN-[(2R)-2-[2-[2-[2-[2-[2-[2-[(2R,6R)-3-acetamido-5,6-dihydroxy-7-(hydroxymethyl)oxepan-2-yl]oxyethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]-5-hydroxy-7,7-bis(hydroxymethyl)oxepan-3-yl]acetamide
SMILESCC(=O)NC1CC(O)[C@@H](O)C(CO)O[C@H]1OCCOCCOCCNCCOCCOCCO[C@@H]1OC(CO)(CO)CC(O)CC1NC(C)=O
InChIInChI=1S/C31H59N3O16/c1-21(38)33-24-15-23(40)17-31(19-36,20-37)50-30(24)48-14-12-46-10-8-44-6-4-32-3-5-43-7-9-45-11-13-47-29-25(34-22(2)39)16-26(41)28(42)27(18-35)49-29/h23-30,32,35-37,40-42H,3-20H2,1-2H3,(H,33,38)(H,34,39)/t23?,24?,25?,26?,27?,28-,29-,30-/m1/s1
InChIKeyKEUJRJRPHAIFNQ-JEBUQMGTSA-N
MW729.82 g/mol
LogP-4.27
Rot. Bonds25

About N-[(2R)-2-[2-[2-[2-[2-[2-[2-[(2R,6R)-3-acetamido-5,6-dihydroxy-7-(hydroxymethyl)oxepan-2-yl]oxyethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]-5-hydroxy-7,7-bis(hydroxymethyl)oxepan-3-yl]acetamide

N-[(2R)-2-[2-[2-[2-[2-[2-[2-[(2R,6R)-3-acetamido-5,6-dihydroxy-7-(hydroxymethyl)oxepan-2-yl]oxyethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]-5-hydroxy-7,7-bis(hydroxymethyl)oxepan-3-yl]acetamide (PubChem CID 174041489) has the molecular formula C31H59N3O16 and a molecular weight of 729.82 g/mol. Its IUPAC name is N-[(2R)-2-[2-[2-[2-[2-[2-[2-[(2R,6R)-3-acetamido-5,6-dihydroxy-7-(hydroxymethyl)oxepan-2-yl]oxyethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]-5-hydroxy-7,7-bis(hydroxymethyl)oxepan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2R)-2-[2-[2-[2-[2-[2-[2-[(2R,6R)-3-acetamido-5,6-dihydroxy-7-(hydroxymethyl)oxepan-2-yl]oxyethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]-5-hydroxy-7,7-bis(hydroxymethyl)oxepan-3-yl]acetamide
PubChem CID174041489
Molecular FormulaC31H59N3O16
Molecular Weight729.82 g/mol
Exact Mass729.39
IUPAC NameN-[(2R)-2-[2-[2-[2-[2-[2-[2-[(2R,6R)-3-acetamido-5,6-dihydroxy-7-(hydroxymethyl)oxepan-2-yl]oxyethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]-5-hydroxy-7,7-bis(hydroxymethyl)oxepan-3-yl]acetamide
SMILESCC(=O)NC1CC(O)[C@@H](O)C(CO)O[C@H]1OCCOCCOCCNCCOCCOCCO[C@@H]1OC(CO)(CO)CC(O)CC1NC(C)=O
InChIInChI=1S/C31H59N3O16/c1-21(38)33-24-15-23(40)17-31(19-36,20-37)50-30(24)48-14-12-46-10-8-44-6-4-32-3-5-43-7-9-45-11-13-47-29-25(34-22(2)39)16-26(41)28(42)27(18-35)49-29/h23-30,32,35-37,40-42H,3-20H2,1-2H3,(H,33,38)(H,34,39)/t23?,24?,25?,26?,27?,28-,29-,30-/m1/s1
InChIKeyKEUJRJRPHAIFNQ-JEBUQMGTSA-N
XLogP-4.27
TPSA265.45 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds25
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500729.82
LogP ≤ 5-4.27
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze N-[(2R)-2-[2-[2-[2-[2-[2-[2-[(2R,6R)-3-acetamido-5,6-dihydroxy-7-(hydroxymethyl)oxepan-2-yl]oxyethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]-5-hydroxy-7,7-bis(hydroxymethyl)oxepan-3-yl]acetamide 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

N-[(2R,6R)-2-[2-[2-[2-[2-[2-[2-[(2R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]-5,6-dihydroxy-7-(hydroxymethyl)oxepan-3-yl]acetamide
CID 130361641
N-[(2R,5R)-2-[2-[2-[2-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 156737513
N-[2-[2-[2-[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 123986037
N-[(2R,6R)-2-[5-[1,4-bis[5-[(2R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentoxy]butan-2-yloxy]pentoxy]-5,6-dihydroxy-7-(hydroxymethyl)oxepan-3-yl]acetamide
CID 126674682
3-[2-[2-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]propanoic acid
CID 99719003
N-[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(2-propoxyethoxy)ethoxy]oxan-3-yl]acetamide
CID 169238857
N-[2-[2-[2-[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-2-methylpropoxy]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 76649211
N-[(3R,4R,5S,6R)-2-(2-ethoxyethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 174993947
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]oxan-3-yl]acetamide
CID 129107592
[(2S,3S,4S,5R,6R)-2-[2-(2-acetamidoethoxy)ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] formate
CID 118900602
N-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]propanamide;methanol
CID 169237224
N-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(5-methyl-4-oxohex-5-enoxy)ethoxy]oxan-3-yl]acetamide
CID 157364198

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[2-[2-[2-[2-[2-[2-[(2R,6R)-3-acetamido-5,6-dihydroxy-7-(hydroxymethyl)oxepan-2-yl]oxyethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]-5-hydroxy-7,7-bis(hydroxymethyl)oxepan-3-yl]acetamide?
The IUPAC name of N-[(2R)-2-[2-[2-[2-[2-[2-[2-[(2R,6R)-3-acetamido-5,6-dihydroxy-7-(hydroxymethyl)oxepan-2-yl]oxyethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]-5-hydroxy-7,7-bis(hydroxymethyl)oxepan-3-yl]acetamide (CID 174041489) is N-[(2R)-2-[2-[2-[2-[2-[2-[2-[(2R,6R)-3-acetamido-5,6-dihydroxy-7-(hydroxymethyl)oxepan-2-yl]oxyethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]-5-hydroxy-7,7-bis(hydroxymethyl)oxepan-3-yl]acetamide.
What is the SMILES notation for N-[(2R)-2-[2-[2-[2-[2-[2-[2-[(2R,6R)-3-acetamido-5,6-dihydroxy-7-(hydroxymethyl)oxepan-2-yl]oxyethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]-5-hydroxy-7,7-bis(hydroxymethyl)oxepan-3-yl]acetamide?
The canonical SMILES for N-[(2R)-2-[2-[2-[2-[2-[2-[2-[(2R,6R)-3-acetamido-5,6-dihydroxy-7-(hydroxymethyl)oxepan-2-yl]oxyethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]-5-hydroxy-7,7-bis(hydroxymethyl)oxepan-3-yl]acetamide is CC(=O)NC1CC(O)[C@@H](O)C(CO)O[C@H]1OCCOCCOCCNCCOCCOCCO[C@@H]1OC(CO)(CO)CC(O)CC1NC(C)=O.
What is the InChIKey of N-[(2R)-2-[2-[2-[2-[2-[2-[2-[(2R,6R)-3-acetamido-5,6-dihydroxy-7-(hydroxymethyl)oxepan-2-yl]oxyethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]-5-hydroxy-7,7-bis(hydroxymethyl)oxepan-3-yl]acetamide?
The InChIKey is KEUJRJRPHAIFNQ-JEBUQMGTSA-N. The full InChI is InChI=1S/C31H59N3O16/c1-21(38)33-24-15-23(40)17-31(19-36,20-37)50-30(24)48-14-12-46-10-8-44-6-4-32-3-5-43-7-9-45-11-13-47-29-25(34-22(2)39)16-26(41)28(42)27(18-35)49-29/h23-30,32,35-37,40-42H,3-20H2,1-2H3,(H,33,38)(H,34,39)/t23?,24?,25?,26?,27?,28-,29-,30-/m1/s1.
What are the key properties of N-[(2R)-2-[2-[2-[2-[2-[2-[2-[(2R,6R)-3-acetamido-5,6-dihydroxy-7-(hydroxymethyl)oxepan-2-yl]oxyethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]-5-hydroxy-7,7-bis(hydroxymethyl)oxepan-3-yl]acetamide?
N-[(2R)-2-[2-[2-[2-[2-[2-[2-[(2R,6R)-3-acetamido-5,6-dihydroxy-7-(hydroxymethyl)oxepan-2-yl]oxyethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]-5-hydroxy-7,7-bis(hydroxymethyl)oxepan-3-yl]acetamide has a molecular weight of 729.82 g/mol, XLogP of -4.27, 25 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-[2-[2-[2-[2-[2-[2-[(2R,6R)-3-acetamido-5,6-dihydroxy-7-(hydroxymethyl)oxepan-2-yl]oxyethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]-5-hydroxy-7,7-bis(hydroxymethyl)oxepan-3-yl]acetamide is sourced from PubChem (CID 174041489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).