(2S)-N-[2-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-5-[3-amino-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]-2,6-diaminohexanamide

C28H53N5O14 — CID 59022424

About (2S)-N-[2-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-5-[3-amino-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]-2,6-diaminohexanamide

(2S)-N-[2-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-5-[3-amino-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]-2,6-diaminohexanamide (PubChem CID 59022424) has the molecular formula C28H53N5O14 and a molecular weight of 683.75 g/mol. Its IUPAC name is (2S)-N-[2-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-5-[3-amino-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]-2,6-diaminohexanamide.

Molecular Properties

• Compound Name: (2S)-N-[2-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-5-[3-amino-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]-2,6-diaminohexanamide
• PubChem CID: 59022424
• Molecular Formula: C28H53N5O14
• Molecular Weight: 683.75 g/mol
• Exact Mass: 683.36
• IUPAC Name: (2S)-N-[2-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-5-[3-amino-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]-2,6-diaminohexanamide
• SMILES: COC1C(CO)OC(OC2C(CO)OC(OC3C(CO)OC(C)C(NC(C)=O)C3O)C(NC(=O)[C@@H](N)CCCCN)C2O)C(N)C1O
• InChI: InChI=1S/C28H53N5O14/c1-11-18(32-12(2)37)21(39)24(15(9-35)43-11)47-28-19(33-26(41)13(30)6-4-5-7-29)22(40)25(16(10-36)45-28)46-27-17(31)20(38)23(42-3)14(8-34)44-27/h11,13-25,27-28,34-36,38-40H,4-10,29-31H2,1-3H3,(H,32,37)(H,33,41)/t11?,13-,14?,15?,16?,17?,18?,19?,20?,21?,22?,23?,24?,25?,27?,28?/m0/s1
• InChIKey: SRPFDBLOIHFERY-PHWWIXJWSA-N
• XLogP: -6.16
• TPSA: 313.02 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	683.75
LogP ≤ 5	-6.16
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-5-[3-amino-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]-2,6-diaminohexanamide?

The IUPAC name of (2S)-N-[2-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-5-[3-amino-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]-2,6-diaminohexanamide (CID 59022424) is (2S)-N-[2-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-5-[3-amino-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]-2,6-diaminohexanamide.

What is the SMILES notation for (2S)-N-[2-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-5-[3-amino-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]-2,6-diaminohexanamide?

The canonical SMILES for (2S)-N-[2-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-5-[3-amino-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]-2,6-diaminohexanamide is COC1C(CO)OC(OC2C(CO)OC(OC3C(CO)OC(C)C(NC(C)=O)C3O)C(NC(=O)[C@@H](N)CCCCN)C2O)C(N)C1O.

What is the InChIKey of (2S)-N-[2-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-5-[3-amino-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]-2,6-diaminohexanamide?

The InChIKey is SRPFDBLOIHFERY-PHWWIXJWSA-N. The full InChI is InChI=1S/C28H53N5O14/c1-11-18(32-12(2)37)21(39)24(15(9-35)43-11)47-28-19(33-26(41)13(30)6-4-5-7-29)22(40)25(16(10-36)45-28)46-27-17(31)20(38)23(42-3)14(8-34)44-27/h11,13-25,27-28,34-36,38-40H,4-10,29-31H2,1-3H3,(H,32,37)(H,33,41)/t11?,13-,14?,15?,16?,17?,18?,19?,20?,21?,22?,23?,24?,25?,27?,28?/m0/s1.

What are the key properties of (2S)-N-[2-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-5-[3-amino-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]-2,6-diaminohexanamide?

(2S)-N-[2-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-5-[3-amino-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]-2,6-diaminohexanamide has a molecular weight of 683.75 g/mol, XLogP of -6.16, 15 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[2-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-5-[3-amino-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]-2,6-diaminohexanamide is sourced from PubChem (CID 59022424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).