2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl N-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxycarbonylamino]ethyldisulfanyl]ethyl]carbamate

C26H46N4O16S2 — CID 59408027

IUPAC2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl N-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxycarbonylamino]ethyldisulfanyl]ethyl]carbamate
SMILESCC(=O)NC1[C@H](OCCOC(=O)NCCSSCCNC(=O)OCCO[C@@H]2OC(CO)[C@H](O)[C@H](O)C2NC(C)=O)OC(CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C26H46N4O16S2/c1-13(33)29-17-21(37)19(35)15(11-31)45-23(17)41-5-7-43-25(39)27-3-9-47-48-10-4-28-26(40)44-8-6-42-24-18(30-14(2)34)22(38)20(36)16(12-32)46-24/h15-24,31-32,35-38H,3-12H2,1-2H3,(H,27,39)(H,28,40)(H,29,33)(H,30,34)/t15?,16?,17?,18?,19-,20-,21+,22+,23+,24+/m0/s1
InChIKeyAGTSGAVRWVNGPK-UQZOGXEXSA-N
MW734.80 g/mol
LogP-4.26
Rot. Bonds19

About 2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl N-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxycarbonylamino]ethyldisulfanyl]ethyl]carbamate

2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl N-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxycarbonylamino]ethyldisulfanyl]ethyl]carbamate (PubChem CID 59408027) has the molecular formula C26H46N4O16S2 and a molecular weight of 734.80 g/mol. Its IUPAC name is 2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl N-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxycarbonylamino]ethyldisulfanyl]ethyl]carbamate.

Molecular Properties

Compound Name2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl N-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxycarbonylamino]ethyldisulfanyl]ethyl]carbamate
PubChem CID59408027
Molecular FormulaC26H46N4O16S2
Molecular Weight734.80 g/mol
Exact Mass734.24
IUPAC Name2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl N-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxycarbonylamino]ethyldisulfanyl]ethyl]carbamate
SMILESCC(=O)NC1[C@H](OCCOC(=O)NCCSSCCNC(=O)OCCO[C@@H]2OC(CO)[C@H](O)[C@H](O)C2NC(C)=O)OC(CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C26H46N4O16S2/c1-13(33)29-17-21(37)19(35)15(11-31)45-23(17)41-5-7-43-25(39)27-3-9-47-48-10-4-28-26(40)44-8-6-42-24-18(30-14(2)34)22(38)20(36)16(12-32)46-24/h15-24,31-32,35-38H,3-12H2,1-2H3,(H,27,39)(H,28,40)(H,29,33)(H,30,34)/t15?,16?,17?,18?,19-,20-,21+,22+,23+,24+/m0/s1
InChIKeyAGTSGAVRWVNGPK-UQZOGXEXSA-N
XLogP-4.26
TPSA293.16 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500734.80
LogP ≤ 5-4.26
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl N-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxycarbonylamino]ethyldisulfanyl]ethyl]carbamate with MolForge

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Related Compounds

N-[(2S,3S,4R,5S,6R)-2-(2-aminoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 68989394
N-[(3R,4R,5S,6R)-2-(2-ethoxyethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 174993947
N-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-propoxyoxan-3-yl]acetamide
CID 118054664
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,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-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3-oxobutoxy)oxan-3-yl]acetamide
CID 170539960
N-[(2R,3R,4R,5S,6R)-2-ethoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 7573789
N-[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(2-propoxyethoxy)ethoxy]oxan-3-yl]acetamide
CID 169238857
N-[2-[(3S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3,3-dimethylbutanamide
CID 162475803
N-[(2R,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3-methylbutoxy)oxan-3-yl]acetamide
CID 7154571
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]oxan-3-yl]acetamide
CID 129107592
N-[(2R,3R,4R,5S,6R)-2-(5-aminopentoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 101053297

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl N-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxycarbonylamino]ethyldisulfanyl]ethyl]carbamate?
The IUPAC name of 2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl N-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxycarbonylamino]ethyldisulfanyl]ethyl]carbamate (CID 59408027) is 2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl N-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxycarbonylamino]ethyldisulfanyl]ethyl]carbamate.
What is the SMILES notation for 2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl N-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxycarbonylamino]ethyldisulfanyl]ethyl]carbamate?
The canonical SMILES for 2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl N-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxycarbonylamino]ethyldisulfanyl]ethyl]carbamate is CC(=O)NC1[C@H](OCCOC(=O)NCCSSCCNC(=O)OCCO[C@@H]2OC(CO)[C@H](O)[C@H](O)C2NC(C)=O)OC(CO)[C@H](O)[C@@H]1O.
What is the InChIKey of 2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl N-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxycarbonylamino]ethyldisulfanyl]ethyl]carbamate?
The InChIKey is AGTSGAVRWVNGPK-UQZOGXEXSA-N. The full InChI is InChI=1S/C26H46N4O16S2/c1-13(33)29-17-21(37)19(35)15(11-31)45-23(17)41-5-7-43-25(39)27-3-9-47-48-10-4-28-26(40)44-8-6-42-24-18(30-14(2)34)22(38)20(36)16(12-32)46-24/h15-24,31-32,35-38H,3-12H2,1-2H3,(H,27,39)(H,28,40)(H,29,33)(H,30,34)/t15?,16?,17?,18?,19-,20-,21+,22+,23+,24+/m0/s1.
What are the key properties of 2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl N-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxycarbonylamino]ethyldisulfanyl]ethyl]carbamate?
2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl N-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxycarbonylamino]ethyldisulfanyl]ethyl]carbamate has a molecular weight of 734.80 g/mol, XLogP of -4.26, 19 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl N-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxycarbonylamino]ethyldisulfanyl]ethyl]carbamate is sourced from PubChem (CID 59408027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).