5-amino-N-[2-[2-[(2S,5S)-4-[[(1R,4R)-8-[(3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-pentan-2-yloxyoxan-2-yl]-5,8-dihydroxy-2-(hydroxymethyl)-3,7-dioxabicyclo[4.2.0]octan-4-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-yloxy]ethyl]pentanamide

C34H62N2O17 — CID 163590319

About 5-amino-N-[2-[2-[(2S,5S)-4-[[(1R,4R)-8-[(3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-pentan-2-yloxyoxan-2-yl]-5,8-dihydroxy-2-(hydroxymethyl)-3,7-dioxabicyclo[4.2.0]octan-4-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-yloxy]ethyl]pentanamide

5-amino-N-[2-[2-[(2S,5S)-4-[[(1R,4R)-8-[(3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-pentan-2-yloxyoxan-2-yl]-5,8-dihydroxy-2-(hydroxymethyl)-3,7-dioxabicyclo[4.2.0]octan-4-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-yloxy]ethyl]pentanamide (PubChem CID 163590319) has the molecular formula C34H62N2O17 and a molecular weight of 770.87 g/mol. Its IUPAC name is 5-amino-N-[2-[2-[(2S,5S)-4-[[(1R,4R)-8-[(3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-pentan-2-yloxyoxan-2-yl]-5,8-dihydroxy-2-(hydroxymethyl)-3,7-dioxabicyclo[4.2.0]octan-4-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-yloxy]ethyl]pentanamide.

Molecular Properties

• Compound Name: 5-amino-N-[2-[2-[(2S,5S)-4-[[(1R,4R)-8-[(3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-pentan-2-yloxyoxan-2-yl]-5,8-dihydroxy-2-(hydroxymethyl)-3,7-dioxabicyclo[4.2.0]octan-4-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-yloxy]ethyl]pentanamide
• PubChem CID: 163590319
• Molecular Formula: C34H62N2O17
• Molecular Weight: 770.87 g/mol
• Exact Mass: 770.40
• IUPAC Name: 5-amino-N-[2-[2-[(2S,5S)-4-[[(1R,4R)-8-[(3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-pentan-2-yloxyoxan-2-yl]-5,8-dihydroxy-2-(hydroxymethyl)-3,7-dioxabicyclo[4.2.0]octan-4-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-yloxy]ethyl]pentanamide
• SMILES: CCCC(C)O[C@@H]1C(O)[C@H](O)C(CO)OC1C1(O)OC2C(O)[C@@H](OC3C(O)[C@@H](C(C)(C)OCCNC(=O)CCCCN)OC(CO)[C@@H]3O)OC(CO)[C@H]21
• InChI: InChI=1S/C34H62N2O17/c1-5-8-16(2)48-29-24(43)22(41)18(14-38)50-31(29)34(46)21-17(13-37)51-32(26(45)27(21)53-34)52-28-23(42)19(15-39)49-30(25(28)44)33(3,4)47-12-11-36-20(40)9-6-7-10-35/h16-19,21-32,37-39,41-46H,5-15,35H2,1-4H3,(H,36,40)/t16?,17?,18?,19?,21-,22-,23+,24?,25?,26?,27?,28?,29-,30+,31?,32-,34?/m1/s1
• InChIKey: GOZIQZQFIBZVEZ-BXMDCVCCSA-N
• XLogP: -4.27
• TPSA: 301.80 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	770.87
LogP ≤ 5	-4.27
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[2-[2-[(2S,5S)-4-[[(1R,4R)-8-[(3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-pentan-2-yloxyoxan-2-yl]-5,8-dihydroxy-2-(hydroxymethyl)-3,7-dioxabicyclo[4.2.0]octan-4-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-yloxy]ethyl]pentanamide?

The IUPAC name of 5-amino-N-[2-[2-[(2S,5S)-4-[[(1R,4R)-8-[(3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-pentan-2-yloxyoxan-2-yl]-5,8-dihydroxy-2-(hydroxymethyl)-3,7-dioxabicyclo[4.2.0]octan-4-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-yloxy]ethyl]pentanamide (CID 163590319) is 5-amino-N-[2-[2-[(2S,5S)-4-[[(1R,4R)-8-[(3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-pentan-2-yloxyoxan-2-yl]-5,8-dihydroxy-2-(hydroxymethyl)-3,7-dioxabicyclo[4.2.0]octan-4-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-yloxy]ethyl]pentanamide.

What is the SMILES notation for 5-amino-N-[2-[2-[(2S,5S)-4-[[(1R,4R)-8-[(3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-pentan-2-yloxyoxan-2-yl]-5,8-dihydroxy-2-(hydroxymethyl)-3,7-dioxabicyclo[4.2.0]octan-4-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-yloxy]ethyl]pentanamide?

The canonical SMILES for 5-amino-N-[2-[2-[(2S,5S)-4-[[(1R,4R)-8-[(3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-pentan-2-yloxyoxan-2-yl]-5,8-dihydroxy-2-(hydroxymethyl)-3,7-dioxabicyclo[4.2.0]octan-4-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-yloxy]ethyl]pentanamide is CCCC(C)O[C@@H]1C(O)[C@H](O)C(CO)OC1C1(O)OC2C(O)[C@@H](OC3C(O)[C@@H](C(C)(C)OCCNC(=O)CCCCN)OC(CO)[C@@H]3O)OC(CO)[C@H]21.

What is the InChIKey of 5-amino-N-[2-[2-[(2S,5S)-4-[[(1R,4R)-8-[(3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-pentan-2-yloxyoxan-2-yl]-5,8-dihydroxy-2-(hydroxymethyl)-3,7-dioxabicyclo[4.2.0]octan-4-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-yloxy]ethyl]pentanamide?

The InChIKey is GOZIQZQFIBZVEZ-BXMDCVCCSA-N. The full InChI is InChI=1S/C34H62N2O17/c1-5-8-16(2)48-29-24(43)22(41)18(14-38)50-31(29)34(46)21-17(13-37)51-32(26(45)27(21)53-34)52-28-23(42)19(15-39)49-30(25(28)44)33(3,4)47-12-11-36-20(40)9-6-7-10-35/h16-19,21-32,37-39,41-46H,5-15,35H2,1-4H3,(H,36,40)/t16?,17?,18?,19?,21-,22-,23+,24?,25?,26?,27?,28?,29-,30+,31?,32-,34?/m1/s1.

What are the key properties of 5-amino-N-[2-[2-[(2S,5S)-4-[[(1R,4R)-8-[(3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-pentan-2-yloxyoxan-2-yl]-5,8-dihydroxy-2-(hydroxymethyl)-3,7-dioxabicyclo[4.2.0]octan-4-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-yloxy]ethyl]pentanamide?

5-amino-N-[2-[2-[(2S,5S)-4-[[(1R,4R)-8-[(3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-pentan-2-yloxyoxan-2-yl]-5,8-dihydroxy-2-(hydroxymethyl)-3,7-dioxabicyclo[4.2.0]octan-4-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-yloxy]ethyl]pentanamide has a molecular weight of 770.87 g/mol, XLogP of -4.27, 19 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-N-[2-[2-[(2S,5S)-4-[[(1R,4R)-8-[(3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-pentan-2-yloxyoxan-2-yl]-5,8-dihydroxy-2-(hydroxymethyl)-3,7-dioxabicyclo[4.2.0]octan-4-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-yloxy]ethyl]pentanamide is sourced from PubChem (CID 163590319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).