N-[[(2R,3S,4R)-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-4-sulfanylbutanamide

C22H42N4O11S — CID 71503190

About N-[[(2R,3S,4R)-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-4-sulfanylbutanamide

N-[[(2R,3S,4R)-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-4-sulfanylbutanamide (PubChem CID 71503190) has the molecular formula C22H42N4O11S and a molecular weight of 570.66 g/mol. Its IUPAC name is N-[[(2R,3S,4R)-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-4-sulfanylbutanamide.

Molecular Properties

• Compound Name: N-[[(2R,3S,4R)-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-4-sulfanylbutanamide
• PubChem CID: 71503190
• Molecular Formula: C22H42N4O11S
• Molecular Weight: 570.66 g/mol
• Exact Mass: 570.26
• IUPAC Name: N-[[(2R,3S,4R)-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-4-sulfanylbutanamide
• SMILES: N[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](OC3C[C@@H](O)[C@H](O)[C@@H](CNC(=O)CCCS)O3)[C@@H](N)C[C@H]2N)O[C@H](CO)[C@H]1O
• InChI: InChI=1S/C22H42N4O11S/c23-8-4-9(24)21(37-22-18(32)15(25)17(31)12(7-27)35-22)19(33)20(8)36-14-5-10(28)16(30)11(34-14)6-26-13(29)2-1-3-38/h8-12,14-22,27-28,30-33,38H,1-7,23-25H2,(H,26,29)/t8-,9+,10+,11+,12+,14?,15-,16-,17+,18+,19-,20+,21-,22+/m0/s1
• InChIKey: WHVZASMTLLRQJA-GLJBYATQSA-N
• XLogP: -5.39
• TPSA: 265.46 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	570.66
LogP ≤ 5	-5.39
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S,4R)-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-4-sulfanylbutanamide?

The IUPAC name of N-[[(2R,3S,4R)-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-4-sulfanylbutanamide (CID 71503190) is N-[[(2R,3S,4R)-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-4-sulfanylbutanamide.

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

The canonical SMILES for N-[[(2R,3S,4R)-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-4-sulfanylbutanamide is N[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](OC3C[C@@H](O)[C@H](O)[C@@H](CNC(=O)CCCS)O3)[C@@H](N)C[C@H]2N)O[C@H](CO)[C@H]1O.

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

The InChIKey is WHVZASMTLLRQJA-GLJBYATQSA-N. The full InChI is InChI=1S/C22H42N4O11S/c23-8-4-9(24)21(37-22-18(32)15(25)17(31)12(7-27)35-22)19(33)20(8)36-14-5-10(28)16(30)11(34-14)6-26-13(29)2-1-3-38/h8-12,14-22,27-28,30-33,38H,1-7,23-25H2,(H,26,29)/t8-,9+,10+,11+,12+,14?,15-,16-,17+,18+,19-,20+,21-,22+/m0/s1.

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

N-[[(2R,3S,4R)-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-4-sulfanylbutanamide has a molecular weight of 570.66 g/mol, XLogP of -5.39, 10 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2R,3S,4R)-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-4-sulfanylbutanamide is sourced from PubChem (CID 71503190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).