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

C24H48N6O11 — CID 58919085

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

(2S)-4-amino-N-[(1R,2R,5S)-5-amino-4-[(2S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2R,4S,5R)-3,5-dihydroxy-4-(2-hydroxyethylamino)-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide (PubChem CID 58919085) has the molecular formula C24H48N6O11 and a molecular weight of 596.68 g/mol. Its IUPAC name is (2S)-4-amino-N-[(1R,2R,5S)-5-amino-4-[(2S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2R,4S,5R)-3,5-dihydroxy-4-(2-hydroxyethylamino)-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide.

Molecular Properties

• Compound Name: (2S)-4-amino-N-[(1R,2R,5S)-5-amino-4-[(2S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2R,4S,5R)-3,5-dihydroxy-4-(2-hydroxyethylamino)-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide
• PubChem CID: 58919085
• Molecular Formula: C24H48N6O11
• Molecular Weight: 596.68 g/mol
• Exact Mass: 596.34
• IUPAC Name: (2S)-4-amino-N-[(1R,2R,5S)-5-amino-4-[(2S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2R,4S,5R)-3,5-dihydroxy-4-(2-hydroxyethylamino)-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide
• SMILES: NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)C(O[C@@H]2OC(CN)CCC2N)C(O)[C@@H]1O[C@@H]1OC(CO)[C@H](O)[C@H](NCCO)C1O
• InChI: InChI=1S/C24H48N6O11/c25-4-3-14(33)22(37)30-13-7-12(28)20(40-23-11(27)2-1-10(8-26)38-23)19(36)21(13)41-24-18(35)16(29-5-6-31)17(34)15(9-32)39-24/h10-21,23-24,29,31-36H,1-9,25-28H2,(H,30,37)/t10?,11?,12-,13+,14-,15?,16-,17-,18?,19?,20?,21+,23-,24-/m0/s1
• InChIKey: MWSUXTWUPPWGQB-YUJMNYALSA-N
• XLogP: -6.78
• TPSA: 303.51 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	596.68
LogP ≤ 5	-6.78
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

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

The IUPAC name of (2S)-4-amino-N-[(1R,2R,5S)-5-amino-4-[(2S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2R,4S,5R)-3,5-dihydroxy-4-(2-hydroxyethylamino)-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide (CID 58919085) is (2S)-4-amino-N-[(1R,2R,5S)-5-amino-4-[(2S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2R,4S,5R)-3,5-dihydroxy-4-(2-hydroxyethylamino)-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide.

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

The canonical SMILES for (2S)-4-amino-N-[(1R,2R,5S)-5-amino-4-[(2S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2R,4S,5R)-3,5-dihydroxy-4-(2-hydroxyethylamino)-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide is NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)C(O[C@@H]2OC(CN)CCC2N)C(O)[C@@H]1O[C@@H]1OC(CO)[C@H](O)[C@H](NCCO)C1O.

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

The InChIKey is MWSUXTWUPPWGQB-YUJMNYALSA-N. The full InChI is InChI=1S/C24H48N6O11/c25-4-3-14(33)22(37)30-13-7-12(28)20(40-23-11(27)2-1-10(8-26)38-23)19(36)21(13)41-24-18(35)16(29-5-6-31)17(34)15(9-32)39-24/h10-21,23-24,29,31-36H,1-9,25-28H2,(H,30,37)/t10?,11?,12-,13+,14-,15?,16-,17-,18?,19?,20?,21+,23-,24-/m0/s1.

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

(2S)-4-amino-N-[(1R,2R,5S)-5-amino-4-[(2S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2R,4S,5R)-3,5-dihydroxy-4-(2-hydroxyethylamino)-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide has a molecular weight of 596.68 g/mol, XLogP of -6.78, 13 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-amino-N-[(1R,2R,5S)-5-amino-4-[(2S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2R,4S,5R)-3,5-dihydroxy-4-(2-hydroxyethylamino)-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide is sourced from PubChem (CID 58919085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).