(2S,3S,4S)-5-amino-N-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[[[2,3-dihydroxy-2-(hydroxymethyl)propyl]amino]methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]-2,3,4-trihydroxypentanamide

C28H55N5O14 — CID 71288040

About (2S,3S,4S)-5-amino-N-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[[[2,3-dihydroxy-2-(hydroxymethyl)propyl]amino]methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]-2,3,4-trihydroxypentanamide

(2S,3S,4S)-5-amino-N-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[[[2,3-dihydroxy-2-(hydroxymethyl)propyl]amino]methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]-2,3,4-trihydroxypentanamide (PubChem CID 71288040) has the molecular formula C28H55N5O14 and a molecular weight of 685.77 g/mol. Its IUPAC name is (2S,3S,4S)-5-amino-N-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[[[2,3-dihydroxy-2-(hydroxymethyl)propyl]amino]methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]-2,3,4-trihydroxypentanamide.

Molecular Properties

• Compound Name: (2S,3S,4S)-5-amino-N-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[[[2,3-dihydroxy-2-(hydroxymethyl)propyl]amino]methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]-2,3,4-trihydroxypentanamide
• PubChem CID: 71288040
• Molecular Formula: C28H55N5O14
• Molecular Weight: 685.77 g/mol
• Exact Mass: 685.37
• IUPAC Name: (2S,3S,4S)-5-amino-N-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[[[2,3-dihydroxy-2-(hydroxymethyl)propyl]amino]methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]-2,3,4-trihydroxypentanamide
• SMILES: C[C@@H]1C(O)[C@@H](OC2C(O)C(O[C@H]3O[C@H](CNCC(O)(CO)CO)CCC3N)[C@@H](N)C[C@H]2NC(=O)[C@@H](O)[C@@H](O)[C@@H](O)CN)OCC1(C)O
• InChI: InChI=1S/C28H55N5O14/c1-12-18(37)26(44-11-27(12,2)42)47-23-16(33-24(41)20(39)19(38)17(36)6-29)5-15(31)22(21(23)40)46-25-14(30)4-3-13(45-25)7-32-8-28(43,9-34)10-35/h12-23,25-26,32,34-40,42-43H,3-11,29-31H2,1-2H3,(H,33,41)/t12-,13+,14?,15+,16-,17+,18?,19+,20+,21?,22?,23?,25-,26-,27?/m1/s1
• InChIKey: NTYWFQYRIPIYFN-GUGFXCHUSA-N
• XLogP: -7.38
• TPSA: 338.18 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	685.77
LogP ≤ 5	-7.38
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-5-amino-N-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[[[2,3-dihydroxy-2-(hydroxymethyl)propyl]amino]methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]-2,3,4-trihydroxypentanamide?

The IUPAC name of (2S,3S,4S)-5-amino-N-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[[[2,3-dihydroxy-2-(hydroxymethyl)propyl]amino]methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]-2,3,4-trihydroxypentanamide (CID 71288040) is (2S,3S,4S)-5-amino-N-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[[[2,3-dihydroxy-2-(hydroxymethyl)propyl]amino]methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]-2,3,4-trihydroxypentanamide.

What is the SMILES notation for (2S,3S,4S)-5-amino-N-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[[[2,3-dihydroxy-2-(hydroxymethyl)propyl]amino]methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]-2,3,4-trihydroxypentanamide?

The canonical SMILES for (2S,3S,4S)-5-amino-N-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[[[2,3-dihydroxy-2-(hydroxymethyl)propyl]amino]methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]-2,3,4-trihydroxypentanamide is C[C@@H]1C(O)[C@@H](OC2C(O)C(O[C@H]3O[C@H](CNCC(O)(CO)CO)CCC3N)[C@@H](N)C[C@H]2NC(=O)[C@@H](O)[C@@H](O)[C@@H](O)CN)OCC1(C)O.

What is the InChIKey of (2S,3S,4S)-5-amino-N-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[[[2,3-dihydroxy-2-(hydroxymethyl)propyl]amino]methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]-2,3,4-trihydroxypentanamide?

The InChIKey is NTYWFQYRIPIYFN-GUGFXCHUSA-N. The full InChI is InChI=1S/C28H55N5O14/c1-12-18(37)26(44-11-27(12,2)42)47-23-16(33-24(41)20(39)19(38)17(36)6-29)5-15(31)22(21(23)40)46-25-14(30)4-3-13(45-25)7-32-8-28(43,9-34)10-35/h12-23,25-26,32,34-40,42-43H,3-11,29-31H2,1-2H3,(H,33,41)/t12-,13+,14?,15+,16-,17+,18?,19+,20+,21?,22?,23?,25-,26-,27?/m1/s1.

What are the key properties of (2S,3S,4S)-5-amino-N-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[[[2,3-dihydroxy-2-(hydroxymethyl)propyl]amino]methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]-2,3,4-trihydroxypentanamide?

(2S,3S,4S)-5-amino-N-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[[[2,3-dihydroxy-2-(hydroxymethyl)propyl]amino]methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]-2,3,4-trihydroxypentanamide has a molecular weight of 685.77 g/mol, XLogP of -7.38, 15 rotatable bonds, 14 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S)-5-amino-N-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[[[2,3-dihydroxy-2-(hydroxymethyl)propyl]amino]methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]-2,3,4-trihydroxypentanamide is sourced from PubChem (CID 71288040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).