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

C27H54N6O11 — CID 54674562

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

(2S,3S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-[[(2-hydroxy-2-methylpropyl)amino]methyl]oxan-2-yl]oxy-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2,3-dihydroxybutanamide (PubChem CID 54674562) has the molecular formula C27H54N6O11 and a molecular weight of 638.76 g/mol. Its IUPAC name is (2S,3S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-[[(2-hydroxy-2-methylpropyl)amino]methyl]oxan-2-yl]oxy-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2,3-dihydroxybutanamide.

Molecular Properties

• Compound Name: (2S,3S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-[[(2-hydroxy-2-methylpropyl)amino]methyl]oxan-2-yl]oxy-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2,3-dihydroxybutanamide
• PubChem CID: 54674562
• Molecular Formula: C27H54N6O11
• Molecular Weight: 638.76 g/mol
• Exact Mass: 638.39
• IUPAC Name: (2S,3S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-[[(2-hydroxy-2-methylpropyl)amino]methyl]oxan-2-yl]oxy-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2,3-dihydroxybutanamide
• 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](CNCC(C)(C)O)CC[C@H]3N)[C@@H](N)C[C@H]2NC(=O)[C@@H](O)[C@@H](O)CN)OC[C@]1(C)O
• InChI: InChI=1S/C27H54N6O11/c1-26(2,39)10-32-9-12-5-6-13(29)24(42-12)43-20-14(30)7-15(33-23(38)17(35)16(34)8-28)21(18(20)36)44-25-19(37)22(31-4)27(3,40)11-41-25/h12-22,24-25,31-32,34-37,39-40H,5-11,28-30H2,1-4H3,(H,33,38)/t12-,13+,14-,15+,16-,17-,18-,19+,20+,21-,22+,24+,25+,27-/m0/s1
• InChIKey: FPJFSLVRDPMGMD-OBJYHHLLSA-N
• XLogP: -5.74
• TPSA: 289.52 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	638.76
LogP ≤ 5	-5.74
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

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

The IUPAC name of (2S,3S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-[[(2-hydroxy-2-methylpropyl)amino]methyl]oxan-2-yl]oxy-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2,3-dihydroxybutanamide (CID 54674562) is (2S,3S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-[[(2-hydroxy-2-methylpropyl)amino]methyl]oxan-2-yl]oxy-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2,3-dihydroxybutanamide.

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

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

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

The InChIKey is FPJFSLVRDPMGMD-OBJYHHLLSA-N. The full InChI is InChI=1S/C27H54N6O11/c1-26(2,39)10-32-9-12-5-6-13(29)24(42-12)43-20-14(30)7-15(33-23(38)17(35)16(34)8-28)21(18(20)36)44-25-19(37)22(31-4)27(3,40)11-41-25/h12-22,24-25,31-32,34-37,39-40H,5-11,28-30H2,1-4H3,(H,33,38)/t12-,13+,14-,15+,16-,17-,18-,19+,20+,21-,22+,24+,25+,27-/m0/s1.

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

(2S,3S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-[[(2-hydroxy-2-methylpropyl)amino]methyl]oxan-2-yl]oxy-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2,3-dihydroxybutanamide has a molecular weight of 638.76 g/mol, XLogP of -5.74, 13 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-[[(2-hydroxy-2-methylpropyl)amino]methyl]oxan-2-yl]oxy-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2,3-dihydroxybutanamide is sourced from PubChem (CID 54674562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).