(2S)-2-[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[(1-propyltriazol-4-yl)methyl]amino]-6-[bis[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexanoic acid — IUPAC name, SMILES, InChIKey & properties

Name: (2S)-2-[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[(1-propyltriazol-4-yl)methyl]amino]-6-[bis[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexanoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2S)-2-[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[(1-propyltriazol-4-yl)methyl]amino]-6-[bis[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexanoic acid

(2S)-2-[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[(1-propyltriazol-4-yl)methyl]amino]-6-[bis[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexanoic acid (PubChem CID 90071533) has the molecular formula C57H95N17O23 and a molecular weight of 1386.48 g/mol. Its IUPAC name is (2S)-2-[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[(1-propyltriazol-4-yl)methyl]amino]-6-[bis[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexanoic acid.

Molecular Properties

Compound Name	(2S)-2-[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[(1-propyltriazol-4-yl)methyl]amino]-6-[bis[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexanoic acid
PubChem CID	90071533
Molecular Formula	C57H95N17O23
Molecular Weight	1386.48 g/mol
Exact Mass	1385.68
IUPAC Name	(2S)-2-[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[(1-propyltriazol-4-yl)methyl]amino]-6-[bis[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexanoic acid
SMILES	CCCn1cc(CN(Cc2cn(CCOCCO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)nn2)[C@@H](CCCCN(Cc2cn(CCOCCO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)nn2)Cc2cn(CCOCCO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)nn2)C(=O)O)nn1
InChI	InChI=1S/C57H95N17O23/c1-5-9-71-29-39(63-65-71)25-70(26-40-30-74(68-64-40)13-16-91-19-22-94-57-47(60-36(4)80)53(86)50(83)44(33-77)97-57)41(54(87)88)8-6-7-10-69(23-37-27-72(66-61-37)11-14-89-17-20-92-55-45(58-34(2)78)51(84)48(81)42(31-75)95-55)24-38-28-73(67-62-38)12-15-90-18-21-93-56-46(59-35(3)79)52(85)49(82)43(32-76)96-56/h27-30,41-53,55-57,75-77,81-86H,5-26,31-33H2,1-4H3,(H,58,78)(H,59,79)(H,60,80)(H,87,88)/t41-,42+,43+,44+,45+,46+,47+,48-,49-,50-,51+,52+,53+,55+,56+,57+/m0/s1
InChIKey	HNQQSNHMOJRWPW-BRUKVKSOSA-N
XLogP	-7.28
TPSA	519.06 Å²
H-Bond Donors	13
H-Bond Acceptors	36
Rotatable Bonds	44
Heavy Atoms	97
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1386.48
LogP ≤ 5	-7.28
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Analyze (2S)-2-[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[(1-propyltriazol-4-yl)methyl]amino]-6-[bis[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[(1-propyltriazol-4-yl)methyl]amino]-6-[bis[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexanoic acid?

The IUPAC name of (2S)-2-[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[(1-propyltriazol-4-yl)methyl]amino]-6-[bis[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexanoic acid (CID 90071533) is (2S)-2-[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[(1-propyltriazol-4-yl)methyl]amino]-6-[bis[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-2-[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[(1-propyltriazol-4-yl)methyl]amino]-6-[bis[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexanoic acid?

The canonical SMILES for (2S)-2-[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[(1-propyltriazol-4-yl)methyl]amino]-6-[bis[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexanoic acid is CCCn1cc(CN(Cc2cn(CCOCCO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)nn2)[C@@H](CCCCN(Cc2cn(CCOCCO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)nn2)Cc2cn(CCOCCO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)nn2)C(=O)O)nn1.

What is the InChIKey of (2S)-2-[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[(1-propyltriazol-4-yl)methyl]amino]-6-[bis[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexanoic acid?

The InChIKey is HNQQSNHMOJRWPW-BRUKVKSOSA-N. The full InChI is InChI=1S/C57H95N17O23/c1-5-9-71-29-39(63-65-71)25-70(26-40-30-74(68-64-40)13-16-91-19-22-94-57-47(60-36(4)80)53(86)50(83)44(33-77)97-57)41(54(87)88)8-6-7-10-69(23-37-27-72(66-61-37)11-14-89-17-20-92-55-45(58-34(2)78)51(84)48(81)42(31-75)95-55)24-38-28-73(67-62-38)12-15-90-18-21-93-56-46(59-35(3)79)52(85)49(82)43(32-76)96-56/h27-30,41-53,55-57,75-77,81-86H,5-26,31-33H2,1-4H3,(H,58,78)(H,59,79)(H,60,80)(H,87,88)/t41-,42+,43+,44+,45+,46+,47+,48-,49-,50-,51+,52+,53+,55+,56+,57+/m0/s1.

What are the key properties of (2S)-2-[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[(1-propyltriazol-4-yl)methyl]amino]-6-[bis[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexanoic acid?

Where does this data come from?

All data for (2S)-2-[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[(1-propyltriazol-4-yl)methyl]amino]-6-[bis[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexanoic acid is sourced from PubChem (CID 90071533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).