(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexyl-N,N-dimethylpropanamide;(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid

C72H125N5O27 — CID 159849626

About (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexyl-N,N-dimethylpropanamide;(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid

(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexyl-N,N-dimethylpropanamide;(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid (PubChem CID 159849626) has the molecular formula C72H125N5O27 and a molecular weight of 1492.80 g/mol. Its IUPAC name is (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexyl-N,N-dimethylpropanamide;(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexyl-N,N-dimethylpropanamide;(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
• PubChem CID: 159849626
• Molecular Formula: C72H125N5O27
• Molecular Weight: 1492.80 g/mol
• Exact Mass: 1491.86
• IUPAC Name: (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexyl-N,N-dimethylpropanamide;(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
• SMILES: CCC1CC(C(=O)CCCN)C[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)C(O[C@@H](CC3CCCCC3)C(=O)N(C)C)C2NC(C)=O)[C@@H]1OC1O[C@@H](C)[C@H](O)C(O)[C@@H]1O.CCC1CC(C(=O)CCCN)C[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)C(O[C@@H](CC3CCCCC3)C(=O)O)C2NC(C)=O)[C@@H]1OC1O[C@@H](C)[C@H](O)C(O)[C@@H]1O
• InChI: InChI=1S/C37H65N3O13.C35H60N2O14/c1-6-22-16-23(24(43)13-10-14-38)17-25(33(22)53-37-32(47)31(46)29(44)19(2)49-37)51-36-28(39-20(3)42)34(30(45)27(18-41)52-36)50-26(35(48)40(4)5)15-21-11-8-7-9-12-21;1-4-20-14-21(22(40)11-8-12-36)15-23(31(20)51-35-30(44)29(43)27(41)17(2)47-35)49-34-26(37-18(3)39)32(28(42)25(16-38)50-34)48-24(33(45)46)13-19-9-6-5-7-10-19/h19,21-23,25-34,36-37,41,44-47H,6-18,38H2,1-5H3,(H,39,42);17,19-21,23-32,34-35,38,41-44H,4-16,36H2,1-3H3,(H,37,39)(H,45,46)/t19-,22?,23?,25+,26-,27-,28?,29-,30-,31?,32-,33+,34?,36+,37?;17-,20?,21?,23+,24-,25-,26?,27-,28-,29?,30-,31+,32?,34+,35?/m00/s1
• InChIKey: NPTMHBNFGCHZHQ-MCHOBSQPSA-N
• XLogP: -0.56
• TPSA: 496.59 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 28
• Rotatable Bonds: 32
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1492.80
LogP ≤ 5	-0.56
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexyl-N,N-dimethylpropanamide;(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?

The IUPAC name of (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexyl-N,N-dimethylpropanamide;(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid (CID 159849626) is (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexyl-N,N-dimethylpropanamide;(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid.

What is the SMILES notation for (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexyl-N,N-dimethylpropanamide;(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?

The canonical SMILES for (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexyl-N,N-dimethylpropanamide;(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid is CCC1CC(C(=O)CCCN)C[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)C(O[C@@H](CC3CCCCC3)C(=O)N(C)C)C2NC(C)=O)[C@@H]1OC1O[C@@H](C)[C@H](O)C(O)[C@@H]1O.CCC1CC(C(=O)CCCN)C[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)C(O[C@@H](CC3CCCCC3)C(=O)O)C2NC(C)=O)[C@@H]1OC1O[C@@H](C)[C@H](O)C(O)[C@@H]1O.

What is the InChIKey of (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexyl-N,N-dimethylpropanamide;(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?

The InChIKey is NPTMHBNFGCHZHQ-MCHOBSQPSA-N. The full InChI is InChI=1S/C37H65N3O13.C35H60N2O14/c1-6-22-16-23(24(43)13-10-14-38)17-25(33(22)53-37-32(47)31(46)29(44)19(2)49-37)51-36-28(39-20(3)42)34(30(45)27(18-41)52-36)50-26(35(48)40(4)5)15-21-11-8-7-9-12-21;1-4-20-14-21(22(40)11-8-12-36)15-23(31(20)51-35-30(44)29(43)27(41)17(2)47-35)49-34-26(37-18(3)39)32(28(42)25(16-38)50-34)48-24(33(45)46)13-19-9-6-5-7-10-19/h19,21-23,25-34,36-37,41,44-47H,6-18,38H2,1-5H3,(H,39,42);17,19-21,23-32,34-35,38,41-44H,4-16,36H2,1-3H3,(H,37,39)(H,45,46)/t19-,22?,23?,25+,26-,27-,28?,29-,30-,31?,32-,33+,34?,36+,37?;17-,20?,21?,23+,24-,25-,26?,27-,28-,29?,30-,31+,32?,34+,35?/m00/s1.

What are the key properties of (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexyl-N,N-dimethylpropanamide;(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?

(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexyl-N,N-dimethylpropanamide;(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid has a molecular weight of 1492.80 g/mol, XLogP of -0.56, 32 rotatable bonds, 15 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexyl-N,N-dimethylpropanamide;(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid is sourced from PubChem (CID 159849626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).