(2S)-4-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-[(2-amino-3-hydroxypropyl)amino]-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide

C26H51N7O9 — CID 129288432

About (2S)-4-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-[(2-amino-3-hydroxypropyl)amino]-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide

(2S)-4-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-[(2-amino-3-hydroxypropyl)amino]-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide (PubChem CID 129288432) has the molecular formula C26H51N7O9 and a molecular weight of 605.73 g/mol. Its IUPAC name is (2S)-4-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-[(2-amino-3-hydroxypropyl)amino]-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]-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)-4-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-[(2-amino-3-hydroxypropyl)amino]-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide
• PubChem CID: 129288432
• Molecular Formula: C26H51N7O9
• Molecular Weight: 605.73 g/mol
• Exact Mass: 605.37
• IUPAC Name: (2S)-4-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-[(2-amino-3-hydroxypropyl)amino]-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]-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](NC(=O)[C@@H](O)CCN)C[C@H](N)C(C3OC(CN)=CC[C@H]3NCC(N)CO)[C@@H]2O)OC[C@]1(C)O
• InChI: InChI=1S/C26H51N7O9/c1-26(39)11-40-25(20(37)23(26)31-2)42-22-16(33-24(38)17(35)5-6-27)7-14(30)18(19(22)36)21-15(32-9-12(29)10-34)4-3-13(8-28)41-21/h3,12,14-23,25,31-32,34-37,39H,4-11,27-30H2,1-2H3,(H,33,38)/t12?,14-,15+,16+,17-,18?,19-,20+,21?,22-,23+,25+,26-/m0/s1
• InChIKey: YDOMJTMSTAJJII-ZBYTYMPHSA-N
• XLogP: -5.76
• TPSA: 286.08 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	605.73
LogP ≤ 5	-5.76
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-[(2-amino-3-hydroxypropyl)amino]-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]-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)-4-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-[(2-amino-3-hydroxypropyl)amino]-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide (CID 129288432) is (2S)-4-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-[(2-amino-3-hydroxypropyl)amino]-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]-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)-4-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-[(2-amino-3-hydroxypropyl)amino]-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]-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)-4-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-[(2-amino-3-hydroxypropyl)amino]-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]-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](NC(=O)[C@@H](O)CCN)C[C@H](N)C(C3OC(CN)=CC[C@H]3NCC(N)CO)[C@@H]2O)OC[C@]1(C)O.

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

The InChIKey is YDOMJTMSTAJJII-ZBYTYMPHSA-N. The full InChI is InChI=1S/C26H51N7O9/c1-26(39)11-40-25(20(37)23(26)31-2)42-22-16(33-24(38)17(35)5-6-27)7-14(30)18(19(22)36)21-15(32-9-12(29)10-34)4-3-13(8-28)41-21/h3,12,14-23,25,31-32,34-37,39H,4-11,27-30H2,1-2H3,(H,33,38)/t12?,14-,15+,16+,17-,18?,19-,20+,21?,22-,23+,25+,26-/m0/s1.

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

(2S)-4-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-[(2-amino-3-hydroxypropyl)amino]-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]-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 605.73 g/mol, XLogP of -5.76, 13 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-[(2-amino-3-hydroxypropyl)amino]-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]-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 129288432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).