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

C23H48N8O10 — CID 71173337

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

(2S)-4-amino-N-[(1R,2S,5S)-5-amino-4-[(2R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,4S,5S)-4-(diaminomethylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide (PubChem CID 71173337) has the molecular formula C23H48N8O10 and a molecular weight of 596.68 g/mol. Its IUPAC name is (2S)-4-amino-N-[(1R,2S,5S)-5-amino-4-[(2R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,4S,5S)-4-(diaminomethylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide.

Molecular Properties

• Compound Name: (2S)-4-amino-N-[(1R,2S,5S)-5-amino-4-[(2R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,4S,5S)-4-(diaminomethylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide
• PubChem CID: 71173337
• Molecular Formula: C23H48N8O10
• Molecular Weight: 596.68 g/mol
• Exact Mass: 596.35
• IUPAC Name: (2S)-4-amino-N-[(1R,2S,5S)-5-amino-4-[(2R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,4S,5S)-4-(diaminomethylamino)-3,5-dihydroxy-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](NC(N)N)C1O
• InChI: InChI=1S/C23H48N8O10/c24-4-3-12(33)20(37)30-11-5-10(27)18(40-21-9(26)2-1-8(6-25)38-21)17(36)19(11)41-22-16(35)14(31-23(28)29)15(34)13(7-32)39-22/h8-19,21-23,31-36H,1-7,24-29H2,(H,30,37)/t8?,9?,10-,11+,12-,13?,14-,15+,16?,17?,18?,19-,21+,22+/m0/s1
• InChIKey: ZMZBJOFSVBWKJD-ZXDCETORSA-N
• XLogP: -7.57
• TPSA: 335.32 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	596.68
LogP ≤ 5	-7.57
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S)-4-amino-N-[(1R,2S,5S)-5-amino-4-[(2R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,4S,5S)-4-(diaminomethylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide (CID 71173337) is (2S)-4-amino-N-[(1R,2S,5S)-5-amino-4-[(2R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,4S,5S)-4-(diaminomethylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide.

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

The canonical SMILES for (2S)-4-amino-N-[(1R,2S,5S)-5-amino-4-[(2R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,4S,5S)-4-(diaminomethylamino)-3,5-dihydroxy-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](NC(N)N)C1O.

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

The InChIKey is ZMZBJOFSVBWKJD-ZXDCETORSA-N. The full InChI is InChI=1S/C23H48N8O10/c24-4-3-12(33)20(37)30-11-5-10(27)18(40-21-9(26)2-1-8(6-25)38-21)17(36)19(11)41-22-16(35)14(31-23(28)29)15(34)13(7-32)39-22/h8-19,21-23,31-36H,1-7,24-29H2,(H,30,37)/t8?,9?,10-,11+,12-,13?,14-,15+,16?,17?,18?,19-,21+,22+/m0/s1.

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

(2S)-4-amino-N-[(1R,2S,5S)-5-amino-4-[(2R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,4S,5S)-4-(diaminomethylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide has a molecular weight of 596.68 g/mol, XLogP of -7.57, 12 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-amino-N-[(1R,2S,5S)-5-amino-4-[(2R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,4S,5S)-4-(diaminomethylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide is sourced from PubChem (CID 71173337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).