(2S)-N-[(1R,2S,3R,4R,5S)-4-[(2R,3R,4R,5S,6R)-3-acetamido-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-amino-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-4-amino-2-hydroxybutanamide

C23H43N5O13 — CID 163019546

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

(2S)-N-[(1R,2S,3R,4R,5S)-4-[(2R,3R,4R,5S,6R)-3-acetamido-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-amino-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-4-amino-2-hydroxybutanamide (PubChem CID 163019546) has the molecular formula C23H43N5O13 and a molecular weight of 597.62 g/mol. Its IUPAC name is (2S)-N-[(1R,2S,3R,4R,5S)-4-[(2R,3R,4R,5S,6R)-3-acetamido-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-amino-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-4-amino-2-hydroxybutanamide.

Molecular Properties

• Compound Name: (2S)-N-[(1R,2S,3R,4R,5S)-4-[(2R,3R,4R,5S,6R)-3-acetamido-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-amino-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-4-amino-2-hydroxybutanamide
• PubChem CID: 163019546
• Molecular Formula: C23H43N5O13
• Molecular Weight: 597.62 g/mol
• Exact Mass: 597.29
• IUPAC Name: (2S)-N-[(1R,2S,3R,4R,5S)-4-[(2R,3R,4R,5S,6R)-3-acetamido-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-amino-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-4-amino-2-hydroxybutanamide
• SMILES: CC(=O)N[C@H]1[C@@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)[C@@H](O)[C@H](NC(=O)[C@@H](O)CCN)C[C@@H]2N)O[C@H](CN)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C23H43N5O13/c1-7(30)27-13-17(35)15(33)11(5-25)38-22(13)40-19-8(26)4-9(28-21(37)10(31)2-3-24)14(32)20(19)41-23-18(36)16(34)12(6-29)39-23/h8-20,22-23,29,31-36H,2-6,24-26H2,1H3,(H,27,30)(H,28,37)/t8-,9+,10-,11+,12+,13+,14-,15+,16-,17+,18+,19+,20+,22+,23-/m0/s1
• InChIKey: YWZWUOBLFGEYKH-PVIDWHMVSA-N
• XLogP: -7.61
• TPSA: 314.79 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	597.62
LogP ≤ 5	-7.61
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[(1R,2S,3R,4R,5S)-4-[(2R,3R,4R,5S,6R)-3-acetamido-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-amino-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-4-amino-2-hydroxybutanamide (CID 163019546) is (2S)-N-[(1R,2S,3R,4R,5S)-4-[(2R,3R,4R,5S,6R)-3-acetamido-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-amino-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-4-amino-2-hydroxybutanamide.

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

The canonical SMILES for (2S)-N-[(1R,2S,3R,4R,5S)-4-[(2R,3R,4R,5S,6R)-3-acetamido-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-amino-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-4-amino-2-hydroxybutanamide is CC(=O)N[C@H]1[C@@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)[C@@H](O)[C@H](NC(=O)[C@@H](O)CCN)C[C@@H]2N)O[C@H](CN)[C@@H](O)[C@@H]1O.

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

The InChIKey is YWZWUOBLFGEYKH-PVIDWHMVSA-N. The full InChI is InChI=1S/C23H43N5O13/c1-7(30)27-13-17(35)15(33)11(5-25)38-22(13)40-19-8(26)4-9(28-21(37)10(31)2-3-24)14(32)20(19)41-23-18(36)16(34)12(6-29)39-23/h8-20,22-23,29,31-36H,2-6,24-26H2,1H3,(H,27,30)(H,28,37)/t8-,9+,10-,11+,12+,13+,14-,15+,16-,17+,18+,19+,20+,22+,23-/m0/s1.

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

(2S)-N-[(1R,2S,3R,4R,5S)-4-[(2R,3R,4R,5S,6R)-3-acetamido-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-amino-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-4-amino-2-hydroxybutanamide has a molecular weight of 597.62 g/mol, XLogP of -7.61, 11 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1R,2S,3R,4R,5S)-4-[(2R,3R,4R,5S,6R)-3-acetamido-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-amino-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-4-amino-2-hydroxybutanamide is sourced from PubChem (CID 163019546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).