(2S,3R)-3,4-diamino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-[[(1-amino-2-hydroxypropylidene)amino]methyl]oxan-2-yl]oxy-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide

C26H52N8O10 — CID 54675030

About (2S,3R)-3,4-diamino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-[[(1-amino-2-hydroxypropylidene)amino]methyl]oxan-2-yl]oxy-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide

(2S,3R)-3,4-diamino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-[[(1-amino-2-hydroxypropylidene)amino]methyl]oxan-2-yl]oxy-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide (PubChem CID 54675030) has the molecular formula C26H52N8O10 and a molecular weight of 636.75 g/mol. Its IUPAC name is (2S,3R)-3,4-diamino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-[[(1-amino-2-hydroxypropylidene)amino]methyl]oxan-2-yl]oxy-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide.

Molecular Properties

• Compound Name: (2S,3R)-3,4-diamino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-[[(1-amino-2-hydroxypropylidene)amino]methyl]oxan-2-yl]oxy-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide
• PubChem CID: 54675030
• Molecular Formula: C26H52N8O10
• Molecular Weight: 636.75 g/mol
• Exact Mass: 636.38
• IUPAC Name: (2S,3R)-3,4-diamino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-[[(1-amino-2-hydroxypropylidene)amino]methyl]oxan-2-yl]oxy-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide
• SMILES: CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C/N=C(\N)C(C)O)CC[C@H]3N)[C@@H](N)C[C@H]2NC(=O)[C@@H](O)[C@H](N)CN)OC[C@]1(C)O
• InChI: InChI=1S/C26H52N8O10/c1-10(35)22(31)33-8-11-4-5-12(28)24(42-11)43-19-13(29)6-15(34-23(39)16(36)14(30)7-27)20(17(19)37)44-25-18(38)21(32-3)26(2,40)9-41-25/h10-21,24-25,32,35-38,40H,4-9,27-30H2,1-3H3,(H2,31,33)(H,34,39)/t10?,11-,12+,13-,14+,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m0/s1
• InChIKey: ACRTYSLAIYZUDZ-JMPUNCKCSA-N
• XLogP: -6.39
• TPSA: 321.66 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	636.75
LogP ≤ 5	-6.39
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S,3R)-3,4-diamino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-[[(1-amino-2-hydroxypropylidene)amino]methyl]oxan-2-yl]oxy-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide (CID 54675030) is (2S,3R)-3,4-diamino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-[[(1-amino-2-hydroxypropylidene)amino]methyl]oxan-2-yl]oxy-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide.

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

The canonical SMILES for (2S,3R)-3,4-diamino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-[[(1-amino-2-hydroxypropylidene)amino]methyl]oxan-2-yl]oxy-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide is CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C/N=C(\N)C(C)O)CC[C@H]3N)[C@@H](N)C[C@H]2NC(=O)[C@@H](O)[C@H](N)CN)OC[C@]1(C)O.

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

The InChIKey is ACRTYSLAIYZUDZ-JMPUNCKCSA-N. The full InChI is InChI=1S/C26H52N8O10/c1-10(35)22(31)33-8-11-4-5-12(28)24(42-11)43-19-13(29)6-15(34-23(39)16(36)14(30)7-27)20(17(19)37)44-25-18(38)21(32-3)26(2,40)9-41-25/h10-21,24-25,32,35-38,40H,4-9,27-30H2,1-3H3,(H2,31,33)(H,34,39)/t10?,11-,12+,13-,14+,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m0/s1.

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

(2S,3R)-3,4-diamino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-[[(1-amino-2-hydroxypropylidene)amino]methyl]oxan-2-yl]oxy-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide has a molecular weight of 636.75 g/mol, XLogP of -6.39, 12 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3,4-diamino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-[[(1-amino-2-hydroxypropylidene)amino]methyl]oxan-2-yl]oxy-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide is sourced from PubChem (CID 54675030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).