(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[2-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3-methylphenyl)triazol-1-yl]oxan-2-yl]oxyethylcarbamoyl]-3-(4-phenyltriazol-1-yl)-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypentanoic acid — IUPAC name, SMILES, InChIKey & properties

Name: (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[2-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3-methylphenyl)triazol-1-yl]oxan-2-yl]oxyethylcarbamoyl]-3-(4-phenyltriazol-1-yl)-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypentanoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[2-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3-methylphenyl)triazol-1-yl]oxan-2-yl]oxyethylcarbamoyl]-3-(4-phenyltriazol-1-yl)-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypentanoic acid

(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[2-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3-methylphenyl)triazol-1-yl]oxan-2-yl]oxyethylcarbamoyl]-3-(4-phenyltriazol-1-yl)-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypentanoic acid (PubChem CID 159745908) has the molecular formula C51H70N8O19 and a molecular weight of 1099.16 g/mol. Its IUPAC name is (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[2-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3-methylphenyl)triazol-1-yl]oxan-2-yl]oxyethylcarbamoyl]-3-(4-phenyltriazol-1-yl)-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypentanoic acid.

Molecular Properties

Compound Name	(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[2-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3-methylphenyl)triazol-1-yl]oxan-2-yl]oxyethylcarbamoyl]-3-(4-phenyltriazol-1-yl)-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypentanoic acid
PubChem CID	159745908
Molecular Formula	C51H70N8O19
Molecular Weight	1099.16 g/mol
Exact Mass	1098.48
IUPAC Name	(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[2-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3-methylphenyl)triazol-1-yl]oxan-2-yl]oxyethylcarbamoyl]-3-(4-phenyltriazol-1-yl)-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypentanoic acid
SMILES	CCC[C@H](OC1C(NC(C)=O)[C@H](O[C@@H]2CC(C(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(n4cc(-c5cccc(C)c5)nn4)C3O)CC(n3cc(-c4ccccc4)nn3)[C@H]2O[C@@H]2OC(C)[C@@H](O)[C@H](O)C2O)O[C@@H](CO)[C@@H]1O)C(=O)O
InChI	InChI=1S/C51H70N8O19/c1-5-10-33(48(70)71)74-46-37(53-26(4)62)49(76-36(23-61)41(46)65)75-34-19-29(18-32(58-20-30(54-56-58)27-12-7-6-8-13-27)45(34)78-51-44(68)43(67)39(63)25(3)73-51)47(69)52-15-16-72-50-42(66)38(40(64)35(22-60)77-50)59-21-31(55-57-59)28-14-9-11-24(2)17-28/h6-9,11-14,17,20-21,25,29,32-46,49-51,60-61,63-68H,5,10,15-16,18-19,22-23H2,1-4H3,(H,52,69)(H,53,62)(H,70,71)/t25?,29?,32?,33-,34+,35?,36-,37?,38?,39+,40+,41-,42?,43-,44?,45+,46?,49+,50-,51-/m0/s1
InChIKey	XRTLQOGPMUPUTE-DOMKZMDFSA-N
XLogP	-1.90
TPSA	383.37 Å²
H-Bond Donors	11
H-Bond Acceptors	24
Rotatable Bonds	21
Heavy Atoms	78
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1099.16
LogP ≤ 5	-1.90
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Analyze (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[2-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3-methylphenyl)triazol-1-yl]oxan-2-yl]oxyethylcarbamoyl]-3-(4-phenyltriazol-1-yl)-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypentanoic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[2-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3-methylphenyl)triazol-1-yl]oxan-2-yl]oxyethylcarbamoyl]-3-(4-phenyltriazol-1-yl)-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypentanoic acid?

The IUPAC name of (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[2-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3-methylphenyl)triazol-1-yl]oxan-2-yl]oxyethylcarbamoyl]-3-(4-phenyltriazol-1-yl)-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypentanoic acid (CID 159745908) is (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[2-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3-methylphenyl)triazol-1-yl]oxan-2-yl]oxyethylcarbamoyl]-3-(4-phenyltriazol-1-yl)-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypentanoic acid.

What is the SMILES notation for (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[2-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3-methylphenyl)triazol-1-yl]oxan-2-yl]oxyethylcarbamoyl]-3-(4-phenyltriazol-1-yl)-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypentanoic acid?

The canonical SMILES for (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[2-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3-methylphenyl)triazol-1-yl]oxan-2-yl]oxyethylcarbamoyl]-3-(4-phenyltriazol-1-yl)-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypentanoic acid is CCC[C@H](OC1C(NC(C)=O)[C@H](O[C@@H]2CC(C(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(n4cc(-c5cccc(C)c5)nn4)C3O)CC(n3cc(-c4ccccc4)nn3)[C@H]2O[C@@H]2OC(C)[C@@H](O)[C@H](O)C2O)O[C@@H](CO)[C@@H]1O)C(=O)O.

What is the InChIKey of (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[2-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3-methylphenyl)triazol-1-yl]oxan-2-yl]oxyethylcarbamoyl]-3-(4-phenyltriazol-1-yl)-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypentanoic acid?

The InChIKey is XRTLQOGPMUPUTE-DOMKZMDFSA-N. The full InChI is InChI=1S/C51H70N8O19/c1-5-10-33(48(70)71)74-46-37(53-26(4)62)49(76-36(23-61)41(46)65)75-34-19-29(18-32(58-20-30(54-56-58)27-12-7-6-8-13-27)45(34)78-51-44(68)43(67)39(63)25(3)73-51)47(69)52-15-16-72-50-42(66)38(40(64)35(22-60)77-50)59-21-31(55-57-59)28-14-9-11-24(2)17-28/h6-9,11-14,17,20-21,25,29,32-46,49-51,60-61,63-68H,5,10,15-16,18-19,22-23H2,1-4H3,(H,52,69)(H,53,62)(H,70,71)/t25?,29?,32?,33-,34+,35?,36-,37?,38?,39+,40+,41-,42?,43-,44?,45+,46?,49+,50-,51-/m0/s1.

What are the key properties of (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[2-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3-methylphenyl)triazol-1-yl]oxan-2-yl]oxyethylcarbamoyl]-3-(4-phenyltriazol-1-yl)-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypentanoic acid?

Where does this data come from?

All data for (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[2-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3-methylphenyl)triazol-1-yl]oxan-2-yl]oxyethylcarbamoyl]-3-(4-phenyltriazol-1-yl)-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypentanoic acid is sourced from PubChem (CID 159745908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).