N-[(5S)-6-oxo-5-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]heptyl]-5-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]oxy]pentanamide

C30H52N2O15 — CID 146323009

About N-[(5S)-6-oxo-5-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]heptyl]-5-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]oxy]pentanamide

N-[(5S)-6-oxo-5-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]heptyl]-5-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]oxy]pentanamide (PubChem CID 146323009) has the molecular formula C30H52N2O15 and a molecular weight of 680.74 g/mol. Its IUPAC name is N-[(5S)-6-oxo-5-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]heptyl]-5-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]oxy]pentanamide.

Molecular Properties

• Compound Name: N-[(5S)-6-oxo-5-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]heptyl]-5-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]oxy]pentanamide
• PubChem CID: 146323009
• Molecular Formula: C30H52N2O15
• Molecular Weight: 680.74 g/mol
• Exact Mass: 680.34
• IUPAC Name: N-[(5S)-6-oxo-5-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]heptyl]-5-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]oxy]pentanamide
• SMILES: CC(=O)[C@H](CCCCNC(=O)CCCCOC1OC2(O)C(CO)C(O)C(O)C12)NC(=O)CCCCOC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C30H52N2O15/c1-16(35)18(32-21(37)10-4-7-13-45-29-27(42)26(41)24(39)19(15-34)46-29)8-2-5-11-31-20(36)9-3-6-12-44-28-22-25(40)23(38)17(14-33)30(22,43)47-28/h17-19,22-29,33-34,38-43H,2-15H2,1H3,(H,31,36)(H,32,37)/t17?,18-,19?,22?,23?,24?,25?,26?,27?,28?,29?,30?/m0/s1
• InChIKey: MBZRIAXPJKQQJB-UTJNMCBTSA-N
• XLogP: -3.47
• TPSA: 274.03 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	680.74
LogP ≤ 5	-3.47
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-6-oxo-5-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]heptyl]-5-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]oxy]pentanamide?

The IUPAC name of N-[(5S)-6-oxo-5-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]heptyl]-5-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]oxy]pentanamide (CID 146323009) is N-[(5S)-6-oxo-5-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]heptyl]-5-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]oxy]pentanamide.

What is the SMILES notation for N-[(5S)-6-oxo-5-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]heptyl]-5-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]oxy]pentanamide?

The canonical SMILES for N-[(5S)-6-oxo-5-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]heptyl]-5-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]oxy]pentanamide is CC(=O)[C@H](CCCCNC(=O)CCCCOC1OC2(O)C(CO)C(O)C(O)C12)NC(=O)CCCCOC1OC(CO)C(O)C(O)C1O.

What is the InChIKey of N-[(5S)-6-oxo-5-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]heptyl]-5-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]oxy]pentanamide?

The InChIKey is MBZRIAXPJKQQJB-UTJNMCBTSA-N. The full InChI is InChI=1S/C30H52N2O15/c1-16(35)18(32-21(37)10-4-7-13-45-29-27(42)26(41)24(39)19(15-34)46-29)8-2-5-11-31-20(36)9-3-6-12-44-28-22-25(40)23(38)17(14-33)30(22,43)47-28/h17-19,22-29,33-34,38-43H,2-15H2,1H3,(H,31,36)(H,32,37)/t17?,18-,19?,22?,23?,24?,25?,26?,27?,28?,29?,30?/m0/s1.

What are the key properties of N-[(5S)-6-oxo-5-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]heptyl]-5-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]oxy]pentanamide?

N-[(5S)-6-oxo-5-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]heptyl]-5-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]oxy]pentanamide has a molecular weight of 680.74 g/mol, XLogP of -3.47, 21 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5S)-6-oxo-5-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]heptyl]-5-[[2,3,5-trihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]oxy]pentanamide is sourced from PubChem (CID 146323009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).