(2S)-4-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-6-(aminomethyl)-3-(2-hydroxyethylamino)-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

C25H48N6O9 — CID 143810503

About (2S)-4-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-6-(aminomethyl)-3-(2-hydroxyethylamino)-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)-6-(aminomethyl)-3-(2-hydroxyethylamino)-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 143810503) has the molecular formula C25H48N6O9 and a molecular weight of 576.69 g/mol. Its IUPAC name is (2S)-4-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-6-(aminomethyl)-3-(2-hydroxyethylamino)-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)-6-(aminomethyl)-3-(2-hydroxyethylamino)-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: 143810503
• Molecular Formula: C25H48N6O9
• Molecular Weight: 576.69 g/mol
• Exact Mass: 576.35
• IUPAC Name: (2S)-4-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-6-(aminomethyl)-3-(2-hydroxyethylamino)-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]3NCCO)[C@@H]2O)OC[C@]1(C)O
• InChI: InChI=1S/C25H48N6O9/c1-25(37)11-38-24(19(35)22(25)29-2)40-21-15(31-23(36)16(33)5-6-26)9-13(28)17(18(21)34)20-14(30-7-8-32)4-3-12(10-27)39-20/h3,13-22,24,29-30,32-35,37H,4-11,26-28H2,1-2H3,(H,31,36)/t13-,14+,15+,16-,17?,18-,19+,20?,21-,22+,24+,25-/m0/s1
• InChIKey: JDPAMTLDUNRTKD-TZTHSWMWSA-N
• XLogP: -5.09
• TPSA: 260.06 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	576.69
LogP ≤ 5	-5.09
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-6-(aminomethyl)-3-(2-hydroxyethylamino)-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)-6-(aminomethyl)-3-(2-hydroxyethylamino)-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 143810503) is (2S)-4-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-6-(aminomethyl)-3-(2-hydroxyethylamino)-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)-6-(aminomethyl)-3-(2-hydroxyethylamino)-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)-6-(aminomethyl)-3-(2-hydroxyethylamino)-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]3NCCO)[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)-6-(aminomethyl)-3-(2-hydroxyethylamino)-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 JDPAMTLDUNRTKD-TZTHSWMWSA-N. The full InChI is InChI=1S/C25H48N6O9/c1-25(37)11-38-24(19(35)22(25)29-2)40-21-15(31-23(36)16(33)5-6-26)9-13(28)17(18(21)34)20-14(30-7-8-32)4-3-12(10-27)39-20/h3,13-22,24,29-30,32-35,37H,4-11,26-28H2,1-2H3,(H,31,36)/t13-,14+,15+,16-,17?,18-,19+,20?,21-,22+,24+,25-/m0/s1.

What are the key properties of (2S)-4-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-6-(aminomethyl)-3-(2-hydroxyethylamino)-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)-6-(aminomethyl)-3-(2-hydroxyethylamino)-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 576.69 g/mol, XLogP of -5.09, 12 rotatable bonds, 11 hydrogen bond donors, and 14 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)-6-(aminomethyl)-3-(2-hydroxyethylamino)-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 143810503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).