2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]-N-[2-[2-[[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]acetyl]amino]ethylamino]ethyl]acetamide

C20H37N3O10S2 — CID 69494019

IUPAC2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]-N-[2-[2-[[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]acetyl]amino]ethylamino]ethyl]acetamide
SMILESO=C(C[C@H]1S[C@@H](CO)[C@H](O)[C@H](O)[C@H]1O)NCCNCCNC(=O)C[C@H]1S[C@@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C20H37N3O10S2/c24-7-11-17(30)19(32)15(28)9(34-11)5-13(26)22-3-1-21-2-4-23-14(27)6-10-16(29)20(33)18(31)12(8-25)35-10/h9-12,15-21,24-25,28-33H,1-8H2,(H,22,26)(H,23,27)/t9-,10-,11+,12+,15+,16+,17+,18+,19-,20-/m1/s1
InChIKeyIUKOPSKSQQXIKM-TZGNTZNGSA-N
MW543.66 g/mol
LogP-5.29
Rot. Bonds12

About 2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]-N-[2-[2-[[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]acetyl]amino]ethylamino]ethyl]acetamide

2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]-N-[2-[2-[[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]acetyl]amino]ethylamino]ethyl]acetamide (PubChem CID 69494019) has the molecular formula C20H37N3O10S2 and a molecular weight of 543.66 g/mol. Its IUPAC name is 2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]-N-[2-[2-[[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]acetyl]amino]ethylamino]ethyl]acetamide.

Molecular Properties

Compound Name2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]-N-[2-[2-[[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]acetyl]amino]ethylamino]ethyl]acetamide
PubChem CID69494019
Molecular FormulaC20H37N3O10S2
Molecular Weight543.66 g/mol
Exact Mass543.19
IUPAC Name2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]-N-[2-[2-[[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]acetyl]amino]ethylamino]ethyl]acetamide
SMILESO=C(C[C@H]1S[C@@H](CO)[C@H](O)[C@H](O)[C@H]1O)NCCNCCNC(=O)C[C@H]1S[C@@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C20H37N3O10S2/c24-7-11-17(30)19(32)15(28)9(34-11)5-13(26)22-3-1-21-2-4-23-14(27)6-10-16(29)20(33)18(31)12(8-25)35-10/h9-12,15-21,24-25,28-33H,1-8H2,(H,22,26)(H,23,27)/t9-,10-,11+,12+,15+,16+,17+,18+,19-,20-/m1/s1
InChIKeyIUKOPSKSQQXIKM-TZGNTZNGSA-N
XLogP-5.29
TPSA232.07 Ų
H-Bond Donors11
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500543.66
LogP ≤ 5-5.29
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]-N-[2-[2-[[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]acetyl]amino]ethylamino]ethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]-N-[2-[2-[[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]acetyl]amino]ethylamino]ethyl]acetamide?
The IUPAC name of 2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]-N-[2-[2-[[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]acetyl]amino]ethylamino]ethyl]acetamide (CID 69494019) is 2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]-N-[2-[2-[[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]acetyl]amino]ethylamino]ethyl]acetamide.
What is the SMILES notation for 2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]-N-[2-[2-[[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]acetyl]amino]ethylamino]ethyl]acetamide?
The canonical SMILES for 2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]-N-[2-[2-[[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]acetyl]amino]ethylamino]ethyl]acetamide is O=C(C[C@H]1S[C@@H](CO)[C@H](O)[C@H](O)[C@H]1O)NCCNCCNC(=O)C[C@H]1S[C@@H](CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]-N-[2-[2-[[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]acetyl]amino]ethylamino]ethyl]acetamide?
The InChIKey is IUKOPSKSQQXIKM-TZGNTZNGSA-N. The full InChI is InChI=1S/C20H37N3O10S2/c24-7-11-17(30)19(32)15(28)9(34-11)5-13(26)22-3-1-21-2-4-23-14(27)6-10-16(29)20(33)18(31)12(8-25)35-10/h9-12,15-21,24-25,28-33H,1-8H2,(H,22,26)(H,23,27)/t9-,10-,11+,12+,15+,16+,17+,18+,19-,20-/m1/s1.
What are the key properties of 2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]-N-[2-[2-[[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]acetyl]amino]ethylamino]ethyl]acetamide?
2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]-N-[2-[2-[[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]acetyl]amino]ethylamino]ethyl]acetamide has a molecular weight of 543.66 g/mol, XLogP of -5.29, 12 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]-N-[2-[2-[[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]acetyl]amino]ethylamino]ethyl]acetamide is sourced from PubChem (CID 69494019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).