(2S)-2-amino-N-methyl-N'-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]pentanediamide

C14H27N3O8 — CID 155384501

About (2S)-2-amino-N-methyl-N'-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]pentanediamide

(2S)-2-amino-N-methyl-N'-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]pentanediamide (PubChem CID 155384501) has the molecular formula C14H27N3O8 and a molecular weight of 365.38 g/mol. Its IUPAC name is (2S)-2-amino-N-methyl-N'-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]pentanediamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-methyl-N'-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]pentanediamide
• PubChem CID: 155384501
• Molecular Formula: C14H27N3O8
• Molecular Weight: 365.38 g/mol
• Exact Mass: 365.18
• IUPAC Name: (2S)-2-amino-N-methyl-N'-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]pentanediamide
• SMILES: CNC(=O)[C@@H](N)CCC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C14H27N3O8/c1-16-13(23)7(15)2-3-9(19)17-4-5-24-14-12(22)11(21)10(20)8(6-18)25-14/h7-8,10-12,14,18,20-22H,2-6,15H2,1H3,(H,16,23)(H,17,19)/t7-,8+,10+,11-,12-,14-/m0/s1
• InChIKey: ISJFPHUKNNYHCZ-BDTMYQLVSA-N
• XLogP: -4.23
• TPSA: 183.60 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	365.38
LogP ≤ 5	-4.23
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-methyl-N'-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]pentanediamide?

The IUPAC name of (2S)-2-amino-N-methyl-N'-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]pentanediamide (CID 155384501) is (2S)-2-amino-N-methyl-N'-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]pentanediamide.

What is the SMILES notation for (2S)-2-amino-N-methyl-N'-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]pentanediamide?

The canonical SMILES for (2S)-2-amino-N-methyl-N'-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]pentanediamide is CNC(=O)[C@@H](N)CCC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.

What is the InChIKey of (2S)-2-amino-N-methyl-N'-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]pentanediamide?

The InChIKey is ISJFPHUKNNYHCZ-BDTMYQLVSA-N. The full InChI is InChI=1S/C14H27N3O8/c1-16-13(23)7(15)2-3-9(19)17-4-5-24-14-12(22)11(21)10(20)8(6-18)25-14/h7-8,10-12,14,18,20-22H,2-6,15H2,1H3,(H,16,23)(H,17,19)/t7-,8+,10+,11-,12-,14-/m0/s1.

What are the key properties of (2S)-2-amino-N-methyl-N'-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]pentanediamide?

(2S)-2-amino-N-methyl-N'-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]pentanediamide has a molecular weight of 365.38 g/mol, XLogP of -4.23, 9 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-methyl-N'-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]pentanediamide is sourced from PubChem (CID 155384501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).