(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

C37H65N3O13 — CID 157423992

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-cyclohexyl-N,N-dimethylpropanamide (PubChem CID 157423992) has the molecular formula C37H65N3O13 and a molecular weight of 759.93 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.

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
• PubChem CID: 157423992
• Molecular Formula: C37H65N3O13
• Molecular Weight: 759.93 g/mol
• Exact Mass: 759.45
• 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
• 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
• InChI: InChI=1S/C37H65N3O13/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/h19,21-23,25-34,36-37,41,44-47H,6-18,38H2,1-5H3,(H,39,42)/t19-,22?,23?,25+,26-,27-,28?,29-,30-,31?,32-,33+,34?,36+,37?/m0/s1
• InChIKey: FOLIBVULZSYSNO-JEYJRWDNSA-N
• XLogP: -0.28
• TPSA: 239.80 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	759.93
LogP ≤ 5	-0.28
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

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?

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 (CID 157423992) 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.

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?

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 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.

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?

The InChIKey is FOLIBVULZSYSNO-JEYJRWDNSA-N. The full InChI is InChI=1S/C37H65N3O13/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/h19,21-23,25-34,36-37,41,44-47H,6-18,38H2,1-5H3,(H,39,42)/t19-,22?,23?,25+,26-,27-,28?,29-,30-,31?,32-,33+,34?,36+,37?/m0/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-cyclohexyl-N,N-dimethylpropanamide has a molecular weight of 759.93 g/mol, XLogP of -0.28, 16 rotatable bonds, 7 hydrogen bond donors, and 14 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 is sourced from PubChem (CID 157423992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).