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

C26H52N8O11 — CID 54675027

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

(2S,3S,4S)-5-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-[(1,2-diaminoethylideneamino)methyl]oxan-2-yl]oxy-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2,3,4-trihydroxypentanamide (PubChem CID 54675027) has the molecular formula C26H52N8O11 and a molecular weight of 652.75 g/mol. Its IUPAC name is (2S,3S,4S)-5-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-[(1,2-diaminoethylideneamino)methyl]oxan-2-yl]oxy-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2,3,4-trihydroxypentanamide.

Molecular Properties

• Compound Name: (2S,3S,4S)-5-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-[(1,2-diaminoethylideneamino)methyl]oxan-2-yl]oxy-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2,3,4-trihydroxypentanamide
• PubChem CID: 54675027
• Molecular Formula: C26H52N8O11
• Molecular Weight: 652.75 g/mol
• Exact Mass: 652.38
• IUPAC Name: (2S,3S,4S)-5-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-[(1,2-diaminoethylideneamino)methyl]oxan-2-yl]oxy-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2,3,4-trihydroxypentanamide
• 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)CN)CC[C@H]3N)[C@@H](N)C[C@H]2NC(=O)[C@@H](O)[C@@H](O)[C@@H](O)CN)OC[C@]1(C)O
• InChI: InChI=1S/C26H52N8O11/c1-26(41)9-42-25(19(39)22(26)32-2)45-21-13(34-23(40)17(37)16(36)14(35)6-27)5-12(30)20(18(21)38)44-24-11(29)4-3-10(43-24)8-33-15(31)7-28/h10-14,16-22,24-25,32,35-39,41H,3-9,27-30H2,1-2H3,(H2,31,33)(H,34,40)/t10-,11+,12-,13+,14-,16-,17-,18-,19+,20+,21-,22+,24+,25+,26-/m0/s1
• InChIKey: LCSXWAJXSVQOGM-SOVRFLPLSA-N
• XLogP: -7.42
• TPSA: 341.89 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	652.75
LogP ≤ 5	-7.42
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	17

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,3S,4S)-5-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-[(1,2-diaminoethylideneamino)methyl]oxan-2-yl]oxy-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2,3,4-trihydroxypentanamide?

The IUPAC name of (2S,3S,4S)-5-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-[(1,2-diaminoethylideneamino)methyl]oxan-2-yl]oxy-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2,3,4-trihydroxypentanamide (CID 54675027) is (2S,3S,4S)-5-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-[(1,2-diaminoethylideneamino)methyl]oxan-2-yl]oxy-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2,3,4-trihydroxypentanamide.

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

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

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

The InChIKey is LCSXWAJXSVQOGM-SOVRFLPLSA-N. The full InChI is InChI=1S/C26H52N8O11/c1-26(41)9-42-25(19(39)22(26)32-2)45-21-13(34-23(40)17(37)16(36)14(35)6-27)5-12(30)20(18(21)38)44-24-11(29)4-3-10(43-24)8-33-15(31)7-28/h10-14,16-22,24-25,32,35-39,41H,3-9,27-30H2,1-2H3,(H2,31,33)(H,34,40)/t10-,11+,12-,13+,14-,16-,17-,18-,19+,20+,21-,22+,24+,25+,26-/m0/s1.

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

(2S,3S,4S)-5-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-[(1,2-diaminoethylideneamino)methyl]oxan-2-yl]oxy-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2,3,4-trihydroxypentanamide has a molecular weight of 652.75 g/mol, XLogP of -7.42, 13 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S)-5-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-[(1,2-diaminoethylideneamino)methyl]oxan-2-yl]oxy-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2,3,4-trihydroxypentanamide is sourced from PubChem (CID 54675027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).