(2S)-2-[(2R,5R)-3-acetamido-2-[(1R)-3-ethyl-5-[2-[[1-[3-hydroxy-2,2-bis(hydroxymethyl)propyl]triazole-4-carbonyl]amino]ethylcarbamoyl]-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid

C42H70N6O18 — CID 152861822

About (2S)-2-[(2R,5R)-3-acetamido-2-[(1R)-3-ethyl-5-[2-[[1-[3-hydroxy-2,2-bis(hydroxymethyl)propyl]triazole-4-carbonyl]amino]ethylcarbamoyl]-2-[(2S,5S)-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)-3-acetamido-2-[(1R)-3-ethyl-5-[2-[[1-[3-hydroxy-2,2-bis(hydroxymethyl)propyl]triazole-4-carbonyl]amino]ethylcarbamoyl]-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid (PubChem CID 152861822) has the molecular formula C42H70N6O18 and a molecular weight of 947.05 g/mol. Its IUPAC name is (2S)-2-[(2R,5R)-3-acetamido-2-[(1R)-3-ethyl-5-[2-[[1-[3-hydroxy-2,2-bis(hydroxymethyl)propyl]triazole-4-carbonyl]amino]ethylcarbamoyl]-2-[(2S,5S)-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)-3-acetamido-2-[(1R)-3-ethyl-5-[2-[[1-[3-hydroxy-2,2-bis(hydroxymethyl)propyl]triazole-4-carbonyl]amino]ethylcarbamoyl]-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
• PubChem CID: 152861822
• Molecular Formula: C42H70N6O18
• Molecular Weight: 947.05 g/mol
• Exact Mass: 946.47
• IUPAC Name: (2S)-2-[(2R,5R)-3-acetamido-2-[(1R)-3-ethyl-5-[2-[[1-[3-hydroxy-2,2-bis(hydroxymethyl)propyl]triazole-4-carbonyl]amino]ethylcarbamoyl]-2-[(2S,5S)-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)NCCNC(=O)c2cn(CC(CO)(CO)CO)nn2)C[C@@H](O[C@@H]2OC(CO)[C@H](O)C(O[C@@H](CC3CCCCC3)C(=O)O)C2NC(C)=O)C1O[C@@H]1OC(C)[C@@H](O)C(O)C1O
• InChI: InChI=1S/C42H70N6O18/c1-4-24-13-25(37(58)43-10-11-44-38(59)26-15-48(47-46-26)17-42(18-50,19-51)20-52)14-27(35(24)66-41-34(57)33(56)31(54)21(2)62-41)64-40-30(45-22(3)53)36(32(55)29(16-49)65-40)63-28(39(60)61)12-23-8-6-5-7-9-23/h15,21,23-25,27-36,40-41,49-52,54-57H,4-14,16-20H2,1-3H3,(H,43,58)(H,44,59)(H,45,53)(H,60,61)/t21?,24?,25?,27-,28+,29?,30?,31-,32+,33?,34?,35?,36?,40-,41+/m1/s1
• InChIKey: TXRPSEGFAQLMCO-KZCHHAMESA-N
• XLogP: -3.49
• TPSA: 363.30 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 20
• Rotatable Bonds: 22
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	947.05
LogP ≤ 5	-3.49
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,5R)-3-acetamido-2-[(1R)-3-ethyl-5-[2-[[1-[3-hydroxy-2,2-bis(hydroxymethyl)propyl]triazole-4-carbonyl]amino]ethylcarbamoyl]-2-[(2S,5S)-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)-3-acetamido-2-[(1R)-3-ethyl-5-[2-[[1-[3-hydroxy-2,2-bis(hydroxymethyl)propyl]triazole-4-carbonyl]amino]ethylcarbamoyl]-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid (CID 152861822) is (2S)-2-[(2R,5R)-3-acetamido-2-[(1R)-3-ethyl-5-[2-[[1-[3-hydroxy-2,2-bis(hydroxymethyl)propyl]triazole-4-carbonyl]amino]ethylcarbamoyl]-2-[(2S,5S)-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)-3-acetamido-2-[(1R)-3-ethyl-5-[2-[[1-[3-hydroxy-2,2-bis(hydroxymethyl)propyl]triazole-4-carbonyl]amino]ethylcarbamoyl]-2-[(2S,5S)-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)-3-acetamido-2-[(1R)-3-ethyl-5-[2-[[1-[3-hydroxy-2,2-bis(hydroxymethyl)propyl]triazole-4-carbonyl]amino]ethylcarbamoyl]-2-[(2S,5S)-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)NCCNC(=O)c2cn(CC(CO)(CO)CO)nn2)C[C@@H](O[C@@H]2OC(CO)[C@H](O)C(O[C@@H](CC3CCCCC3)C(=O)O)C2NC(C)=O)C1O[C@@H]1OC(C)[C@@H](O)C(O)C1O.

What is the InChIKey of (2S)-2-[(2R,5R)-3-acetamido-2-[(1R)-3-ethyl-5-[2-[[1-[3-hydroxy-2,2-bis(hydroxymethyl)propyl]triazole-4-carbonyl]amino]ethylcarbamoyl]-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?

The InChIKey is TXRPSEGFAQLMCO-KZCHHAMESA-N. The full InChI is InChI=1S/C42H70N6O18/c1-4-24-13-25(37(58)43-10-11-44-38(59)26-15-48(47-46-26)17-42(18-50,19-51)20-52)14-27(35(24)66-41-34(57)33(56)31(54)21(2)62-41)64-40-30(45-22(3)53)36(32(55)29(16-49)65-40)63-28(39(60)61)12-23-8-6-5-7-9-23/h15,21,23-25,27-36,40-41,49-52,54-57H,4-14,16-20H2,1-3H3,(H,43,58)(H,44,59)(H,45,53)(H,60,61)/t21?,24?,25?,27-,28+,29?,30?,31-,32+,33?,34?,35?,36?,40-,41+/m1/s1.

What are the key properties of (2S)-2-[(2R,5R)-3-acetamido-2-[(1R)-3-ethyl-5-[2-[[1-[3-hydroxy-2,2-bis(hydroxymethyl)propyl]triazole-4-carbonyl]amino]ethylcarbamoyl]-2-[(2S,5S)-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)-3-acetamido-2-[(1R)-3-ethyl-5-[2-[[1-[3-hydroxy-2,2-bis(hydroxymethyl)propyl]triazole-4-carbonyl]amino]ethylcarbamoyl]-2-[(2S,5S)-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 947.05 g/mol, XLogP of -3.49, 22 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2R,5R)-3-acetamido-2-[(1R)-3-ethyl-5-[2-[[1-[3-hydroxy-2,2-bis(hydroxymethyl)propyl]triazole-4-carbonyl]amino]ethylcarbamoyl]-2-[(2S,5S)-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 152861822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).