(2S)-4-acetamido-N-[(1R,2S,3S,4R,5S)-2-[(2S,3R,4S,5S,6R)-4-acetamido-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-(acetamidomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-amino-3-hydroxycyclohexyl]-2-hydroxybutanamide

C28H49N5O16 — CID 101140136

About (2S)-4-acetamido-N-[(1R,2S,3S,4R,5S)-2-[(2S,3R,4S,5S,6R)-4-acetamido-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-(acetamidomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-amino-3-hydroxycyclohexyl]-2-hydroxybutanamide

(2S)-4-acetamido-N-[(1R,2S,3S,4R,5S)-2-[(2S,3R,4S,5S,6R)-4-acetamido-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-(acetamidomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-amino-3-hydroxycyclohexyl]-2-hydroxybutanamide (PubChem CID 101140136) has the molecular formula C28H49N5O16 and a molecular weight of 711.72 g/mol. Its IUPAC name is (2S)-4-acetamido-N-[(1R,2S,3S,4R,5S)-2-[(2S,3R,4S,5S,6R)-4-acetamido-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-(acetamidomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-amino-3-hydroxycyclohexyl]-2-hydroxybutanamide.

Molecular Properties

• Compound Name: (2S)-4-acetamido-N-[(1R,2S,3S,4R,5S)-2-[(2S,3R,4S,5S,6R)-4-acetamido-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-(acetamidomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-amino-3-hydroxycyclohexyl]-2-hydroxybutanamide
• PubChem CID: 101140136
• Molecular Formula: C28H49N5O16
• Molecular Weight: 711.72 g/mol
• Exact Mass: 711.32
• IUPAC Name: (2S)-4-acetamido-N-[(1R,2S,3S,4R,5S)-2-[(2S,3R,4S,5S,6R)-4-acetamido-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-(acetamidomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-amino-3-hydroxycyclohexyl]-2-hydroxybutanamide
• SMILES: CC(=O)NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CNC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](NC(C)=O)[C@H]1O
• InChI: InChI=1S/C28H49N5O16/c1-9(35)30-5-4-14(38)26(45)33-13-6-12(29)24(48-28-22(43)21(42)19(40)15(46-28)7-31-10(2)36)23(44)25(13)49-27-20(41)17(32-11(3)37)18(39)16(8-34)47-27/h12-25,27-28,34,38-44H,4-8,29H2,1-3H3,(H,30,35)(H,31,36)(H,32,37)(H,33,45)/t12-,13+,14-,15+,16+,17-,18+,19+,20+,21-,22+,23-,24+,25-,27+,28+/m0/s1
• InChIKey: BHTBUUOPHWFWJH-MNKUUOMPSA-N
• XLogP: -7.89
• TPSA: 341.18 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	711.72
LogP ≤ 5	-7.89
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (2S)-4-acetamido-N-[(1R,2S,3S,4R,5S)-2-[(2S,3R,4S,5S,6R)-4-acetamido-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-(acetamidomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-amino-3-hydroxycyclohexyl]-2-hydroxybutanamide?

The IUPAC name of (2S)-4-acetamido-N-[(1R,2S,3S,4R,5S)-2-[(2S,3R,4S,5S,6R)-4-acetamido-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-(acetamidomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-amino-3-hydroxycyclohexyl]-2-hydroxybutanamide (CID 101140136) is (2S)-4-acetamido-N-[(1R,2S,3S,4R,5S)-2-[(2S,3R,4S,5S,6R)-4-acetamido-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-(acetamidomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-amino-3-hydroxycyclohexyl]-2-hydroxybutanamide.

What is the SMILES notation for (2S)-4-acetamido-N-[(1R,2S,3S,4R,5S)-2-[(2S,3R,4S,5S,6R)-4-acetamido-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-(acetamidomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-amino-3-hydroxycyclohexyl]-2-hydroxybutanamide?

The canonical SMILES for (2S)-4-acetamido-N-[(1R,2S,3S,4R,5S)-2-[(2S,3R,4S,5S,6R)-4-acetamido-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-(acetamidomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-amino-3-hydroxycyclohexyl]-2-hydroxybutanamide is CC(=O)NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CNC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](NC(C)=O)[C@H]1O.

What is the InChIKey of (2S)-4-acetamido-N-[(1R,2S,3S,4R,5S)-2-[(2S,3R,4S,5S,6R)-4-acetamido-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-(acetamidomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-amino-3-hydroxycyclohexyl]-2-hydroxybutanamide?

The InChIKey is BHTBUUOPHWFWJH-MNKUUOMPSA-N. The full InChI is InChI=1S/C28H49N5O16/c1-9(35)30-5-4-14(38)26(45)33-13-6-12(29)24(48-28-22(43)21(42)19(40)15(46-28)7-31-10(2)36)23(44)25(13)49-27-20(41)17(32-11(3)37)18(39)16(8-34)47-27/h12-25,27-28,34,38-44H,4-8,29H2,1-3H3,(H,30,35)(H,31,36)(H,32,37)(H,33,45)/t12-,13+,14-,15+,16+,17-,18+,19+,20+,21-,22+,23-,24+,25-,27+,28+/m0/s1.

What are the key properties of (2S)-4-acetamido-N-[(1R,2S,3S,4R,5S)-2-[(2S,3R,4S,5S,6R)-4-acetamido-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-(acetamidomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-amino-3-hydroxycyclohexyl]-2-hydroxybutanamide?

(2S)-4-acetamido-N-[(1R,2S,3S,4R,5S)-2-[(2S,3R,4S,5S,6R)-4-acetamido-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-(acetamidomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-amino-3-hydroxycyclohexyl]-2-hydroxybutanamide has a molecular weight of 711.72 g/mol, XLogP of -7.89, 13 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-acetamido-N-[(1R,2S,3S,4R,5S)-2-[(2S,3R,4S,5S,6R)-4-acetamido-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-(acetamidomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-amino-3-hydroxycyclohexyl]-2-hydroxybutanamide is sourced from PubChem (CID 101140136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).