N-[3-[(2R,4R,5S)-3-amino-6-[[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxypropyl]-4-methylsulfanylbutanamide

C21H40N2O10S — CID 159920219

About N-[3-[(2R,4R,5S)-3-amino-6-[[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxypropyl]-4-methylsulfanylbutanamide

N-[3-[(2R,4R,5S)-3-amino-6-[[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxypropyl]-4-methylsulfanylbutanamide (PubChem CID 159920219) has the molecular formula C21H40N2O10S and a molecular weight of 512.62 g/mol. Its IUPAC name is N-[3-[(2R,4R,5S)-3-amino-6-[[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxypropyl]-4-methylsulfanylbutanamide.

Molecular Properties

• Compound Name: N-[3-[(2R,4R,5S)-3-amino-6-[[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxypropyl]-4-methylsulfanylbutanamide
• PubChem CID: 159920219
• Molecular Formula: C21H40N2O10S
• Molecular Weight: 512.62 g/mol
• Exact Mass: 512.24
• IUPAC Name: N-[3-[(2R,4R,5S)-3-amino-6-[[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxypropyl]-4-methylsulfanylbutanamide
• SMILES: CSCCCC(=O)NCCCO[C@@H]1OC(CO[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2C)[C@@H](O)[C@H](O)C1N
• InChI: InChI=1S/C21H40N2O10S/c1-11-16(26)17(27)12(9-24)32-20(11)31-10-13-18(28)19(29)15(22)21(33-13)30-7-4-6-23-14(25)5-3-8-34-2/h11-13,15-21,24,26-29H,3-10,22H2,1-2H3,(H,23,25)/t11?,12?,13?,15?,16-,17-,18-,19-,20-,21-/m1/s1
• InChIKey: WJJVYDFRZKPJML-IQUFRJCHSA-N
• XLogP: -2.48
• TPSA: 193.19 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	512.62
LogP ≤ 5	-2.48
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2R,4R,5S)-3-amino-6-[[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxypropyl]-4-methylsulfanylbutanamide?

The IUPAC name of N-[3-[(2R,4R,5S)-3-amino-6-[[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxypropyl]-4-methylsulfanylbutanamide (CID 159920219) is N-[3-[(2R,4R,5S)-3-amino-6-[[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxypropyl]-4-methylsulfanylbutanamide.

What is the SMILES notation for N-[3-[(2R,4R,5S)-3-amino-6-[[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxypropyl]-4-methylsulfanylbutanamide?

The canonical SMILES for N-[3-[(2R,4R,5S)-3-amino-6-[[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxypropyl]-4-methylsulfanylbutanamide is CSCCCC(=O)NCCCO[C@@H]1OC(CO[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2C)[C@@H](O)[C@H](O)C1N.

What is the InChIKey of N-[3-[(2R,4R,5S)-3-amino-6-[[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxypropyl]-4-methylsulfanylbutanamide?

The InChIKey is WJJVYDFRZKPJML-IQUFRJCHSA-N. The full InChI is InChI=1S/C21H40N2O10S/c1-11-16(26)17(27)12(9-24)32-20(11)31-10-13-18(28)19(29)15(22)21(33-13)30-7-4-6-23-14(25)5-3-8-34-2/h11-13,15-21,24,26-29H,3-10,22H2,1-2H3,(H,23,25)/t11?,12?,13?,15?,16-,17-,18-,19-,20-,21-/m1/s1.

What are the key properties of N-[3-[(2R,4R,5S)-3-amino-6-[[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxypropyl]-4-methylsulfanylbutanamide?

N-[3-[(2R,4R,5S)-3-amino-6-[[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxypropyl]-4-methylsulfanylbutanamide has a molecular weight of 512.62 g/mol, XLogP of -2.48, 13 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2R,4R,5S)-3-amino-6-[[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxypropyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 159920219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).