(2S)-2-[(2R,5R,6S)-3-[(2-aminoacetyl)amino]-2-[(1R,2R)-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanamide

C31H55N3O12 — CID 164928948

About (2S)-2-[(2R,5R,6S)-3-[(2-aminoacetyl)amino]-2-[(1R,2R)-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanamide

(2S)-2-[(2R,5R,6S)-3-[(2-aminoacetyl)amino]-2-[(1R,2R)-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanamide (PubChem CID 164928948) has the molecular formula C31H55N3O12 and a molecular weight of 661.79 g/mol. Its IUPAC name is (2S)-2-[(2R,5R,6S)-3-[(2-aminoacetyl)amino]-2-[(1R,2R)-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[(2R,5R,6S)-3-[(2-aminoacetyl)amino]-2-[(1R,2R)-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanamide
• PubChem CID: 164928948
• Molecular Formula: C31H55N3O12
• Molecular Weight: 661.79 g/mol
• Exact Mass: 661.38
• IUPAC Name: (2S)-2-[(2R,5R,6S)-3-[(2-aminoacetyl)amino]-2-[(1R,2R)-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanamide
• SMILES: CCC1CCC[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)C(O[C@@H](CC3CCCCC3)C(N)=O)C2NC(=O)CN)[C@@H]1O[C@@H]1OC(C)[C@@H](O)[C@H](O)C1O
• InChI: InChI=1S/C31H55N3O12/c1-3-17-10-7-11-18(27(17)46-31-26(40)25(39)23(37)15(2)42-31)44-30-22(34-21(36)13-32)28(24(38)20(14-35)45-30)43-19(29(33)41)12-16-8-5-4-6-9-16/h15-20,22-28,30-31,35,37-40H,3-14,32H2,1-2H3,(H2,33,41)(H,34,36)/t15?,17?,18-,19+,20+,22?,23-,24+,25+,26?,27-,28?,30-,31+/m1/s1
• InChIKey: ATCIEAVPCSZBPC-LUPJFMOJSA-N
• XLogP: -1.47
• TPSA: 245.51 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	661.79
LogP ≤ 5	-1.47
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,5R,6S)-3-[(2-aminoacetyl)amino]-2-[(1R,2R)-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanamide?

The IUPAC name of (2S)-2-[(2R,5R,6S)-3-[(2-aminoacetyl)amino]-2-[(1R,2R)-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanamide (CID 164928948) is (2S)-2-[(2R,5R,6S)-3-[(2-aminoacetyl)amino]-2-[(1R,2R)-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanamide.

What is the SMILES notation for (2S)-2-[(2R,5R,6S)-3-[(2-aminoacetyl)amino]-2-[(1R,2R)-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanamide?

The canonical SMILES for (2S)-2-[(2R,5R,6S)-3-[(2-aminoacetyl)amino]-2-[(1R,2R)-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanamide is CCC1CCC[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)C(O[C@@H](CC3CCCCC3)C(N)=O)C2NC(=O)CN)[C@@H]1O[C@@H]1OC(C)[C@@H](O)[C@H](O)C1O.

What is the InChIKey of (2S)-2-[(2R,5R,6S)-3-[(2-aminoacetyl)amino]-2-[(1R,2R)-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanamide?

The InChIKey is ATCIEAVPCSZBPC-LUPJFMOJSA-N. The full InChI is InChI=1S/C31H55N3O12/c1-3-17-10-7-11-18(27(17)46-31-26(40)25(39)23(37)15(2)42-31)44-30-22(34-21(36)13-32)28(24(38)20(14-35)45-30)43-19(29(33)41)12-16-8-5-4-6-9-16/h15-20,22-28,30-31,35,37-40H,3-14,32H2,1-2H3,(H2,33,41)(H,34,36)/t15?,17?,18-,19+,20+,22?,23-,24+,25+,26?,27-,28?,30-,31+/m1/s1.

What are the key properties of (2S)-2-[(2R,5R,6S)-3-[(2-aminoacetyl)amino]-2-[(1R,2R)-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanamide?

(2S)-2-[(2R,5R,6S)-3-[(2-aminoacetyl)amino]-2-[(1R,2R)-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanamide has a molecular weight of 661.79 g/mol, XLogP of -1.47, 13 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2R,5R,6S)-3-[(2-aminoacetyl)amino]-2-[(1R,2R)-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanamide is sourced from PubChem (CID 164928948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).