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

C27H50N6O11 — CID 155920451

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

(2S)-N-[(1R,2S,3S,4R,5S)-4-[[(2S,3R)-3-acetamido-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-5-amino-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-4-amino-2-hydroxybutanamide (PubChem CID 155920451) has the molecular formula C27H50N6O11 and a molecular weight of 634.73 g/mol. Its IUPAC name is (2S)-N-[(1R,2S,3S,4R,5S)-4-[[(2S,3R)-3-acetamido-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-5-amino-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-4-amino-2-hydroxybutanamide.

Molecular Properties

• Compound Name: (2S)-N-[(1R,2S,3S,4R,5S)-4-[[(2S,3R)-3-acetamido-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-5-amino-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-4-amino-2-hydroxybutanamide
• PubChem CID: 155920451
• Molecular Formula: C27H50N6O11
• Molecular Weight: 634.73 g/mol
• Exact Mass: 634.35
• IUPAC Name: (2S)-N-[(1R,2S,3S,4R,5S)-4-[[(2S,3R)-3-acetamido-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-5-amino-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-4-amino-2-hydroxybutanamide
• SMILES: CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CNCCO)=CC[C@H]3NC(C)=O)[C@@H](N)C[C@H]2NC(=O)[C@@H](O)CCN)OC[C@]1(C)O
• InChI: InChI=1S/C27H50N6O11/c1-13(35)32-16-5-4-14(11-31-8-9-34)42-25(16)43-21-15(29)10-17(33-24(39)18(36)6-7-28)22(19(21)37)44-26-20(38)23(30-3)27(2,40)12-41-26/h4,15-23,25-26,30-31,34,36-38,40H,5-12,28-29H2,1-3H3,(H,32,35)(H,33,39)/t15-,16+,17+,18-,19-,20+,21+,22-,23+,25+,26+,27-/m0/s1
• InChIKey: PALSFHNAOHBRHX-ARRQPEMVSA-N
• XLogP: -5.18
• TPSA: 272.37 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	634.73
LogP ≤ 5	-5.18
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[(1R,2S,3S,4R,5S)-4-[[(2S,3R)-3-acetamido-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-5-amino-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-4-amino-2-hydroxybutanamide (CID 155920451) is (2S)-N-[(1R,2S,3S,4R,5S)-4-[[(2S,3R)-3-acetamido-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-5-amino-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-4-amino-2-hydroxybutanamide.

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

The canonical SMILES for (2S)-N-[(1R,2S,3S,4R,5S)-4-[[(2S,3R)-3-acetamido-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-5-amino-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-4-amino-2-hydroxybutanamide is CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CNCCO)=CC[C@H]3NC(C)=O)[C@@H](N)C[C@H]2NC(=O)[C@@H](O)CCN)OC[C@]1(C)O.

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

The InChIKey is PALSFHNAOHBRHX-ARRQPEMVSA-N. The full InChI is InChI=1S/C27H50N6O11/c1-13(35)32-16-5-4-14(11-31-8-9-34)42-25(16)43-21-15(29)10-17(33-24(39)18(36)6-7-28)22(19(21)37)44-26-20(38)23(30-3)27(2,40)12-41-26/h4,15-23,25-26,30-31,34,36-38,40H,5-12,28-29H2,1-3H3,(H,32,35)(H,33,39)/t15-,16+,17+,18-,19-,20+,21+,22-,23+,25+,26+,27-/m0/s1.

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

(2S)-N-[(1R,2S,3S,4R,5S)-4-[[(2S,3R)-3-acetamido-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-5-amino-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-4-amino-2-hydroxybutanamide has a molecular weight of 634.73 g/mol, XLogP of -5.18, 14 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1R,2S,3S,4R,5S)-4-[[(2S,3R)-3-acetamido-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-5-amino-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-4-amino-2-hydroxybutanamide is sourced from PubChem (CID 155920451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).