N-[(5R)-5-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-6-oxoheptyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide

C32H57N3O14 — CID 165015536

About N-[(5R)-5-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-6-oxoheptyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide

N-[(5R)-5-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-6-oxoheptyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide (PubChem CID 165015536) has the molecular formula C32H57N3O14 and a molecular weight of 707.81 g/mol. Its IUPAC name is N-[(5R)-5-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-6-oxoheptyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide.

Molecular Properties

• Compound Name: N-[(5R)-5-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-6-oxoheptyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide
• PubChem CID: 165015536
• Molecular Formula: C32H57N3O14
• Molecular Weight: 707.81 g/mol
• Exact Mass: 707.38
• IUPAC Name: N-[(5R)-5-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-6-oxoheptyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide
• SMILES: CC(=O)NC1C(OCCCCC(=O)N[C@H](CCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2C)C(C)=O)OC(CO)C(O)C1O
• InChI: InChI=1S/C32H57N3O14/c1-18-27(42)28(43)22(16-36)48-31(18)46-14-8-5-11-24(40)33-13-7-4-10-21(19(2)38)35-25(41)12-6-9-15-47-32-26(34-20(3)39)30(45)29(44)23(17-37)49-32/h18,21-23,26-32,36-37,42-45H,4-17H2,1-3H3,(H,33,40)(H,34,39)(H,35,41)/t18?,21-,22?,23?,26?,27?,28?,29?,30?,31?,32?/m1/s1
• InChIKey: LQKZRLUBMGMBEU-TVWUUJOOSA-N
• XLogP: -2.26
• TPSA: 262.67 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	707.81
LogP ≤ 5	-2.26
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(5R)-5-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-6-oxoheptyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide?

The IUPAC name of N-[(5R)-5-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-6-oxoheptyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide (CID 165015536) is N-[(5R)-5-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-6-oxoheptyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide.

What is the SMILES notation for N-[(5R)-5-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-6-oxoheptyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide?

The canonical SMILES for N-[(5R)-5-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-6-oxoheptyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide is CC(=O)NC1C(OCCCCC(=O)N[C@H](CCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2C)C(C)=O)OC(CO)C(O)C1O.

What is the InChIKey of N-[(5R)-5-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-6-oxoheptyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide?

The InChIKey is LQKZRLUBMGMBEU-TVWUUJOOSA-N. The full InChI is InChI=1S/C32H57N3O14/c1-18-27(42)28(43)22(16-36)48-31(18)46-14-8-5-11-24(40)33-13-7-4-10-21(19(2)38)35-25(41)12-6-9-15-47-32-26(34-20(3)39)30(45)29(44)23(17-37)49-32/h18,21-23,26-32,36-37,42-45H,4-17H2,1-3H3,(H,33,40)(H,34,39)(H,35,41)/t18?,21-,22?,23?,26?,27?,28?,29?,30?,31?,32?/m1/s1.

What are the key properties of N-[(5R)-5-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-6-oxoheptyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide?

N-[(5R)-5-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-6-oxoheptyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide has a molecular weight of 707.81 g/mol, XLogP of -2.26, 22 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5R)-5-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-6-oxoheptyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide is sourced from PubChem (CID 165015536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).