N-[(5R)-6-oxo-5-[5-(1,2,3,4,6-pentahydroxyhexoxy)pentanoylamino]heptyl]-5-(1,2,4,6-tetrahydroxy-3-methylhexoxy)pentanamide

C30H58N2O14 — CID 146352037

About N-[(5R)-6-oxo-5-[5-(1,2,3,4,6-pentahydroxyhexoxy)pentanoylamino]heptyl]-5-(1,2,4,6-tetrahydroxy-3-methylhexoxy)pentanamide

N-[(5R)-6-oxo-5-[5-(1,2,3,4,6-pentahydroxyhexoxy)pentanoylamino]heptyl]-5-(1,2,4,6-tetrahydroxy-3-methylhexoxy)pentanamide (PubChem CID 146352037) has the molecular formula C30H58N2O14 and a molecular weight of 670.79 g/mol. Its IUPAC name is N-[(5R)-6-oxo-5-[5-(1,2,3,4,6-pentahydroxyhexoxy)pentanoylamino]heptyl]-5-(1,2,4,6-tetrahydroxy-3-methylhexoxy)pentanamide.

Molecular Properties

• Compound Name: N-[(5R)-6-oxo-5-[5-(1,2,3,4,6-pentahydroxyhexoxy)pentanoylamino]heptyl]-5-(1,2,4,6-tetrahydroxy-3-methylhexoxy)pentanamide
• PubChem CID: 146352037
• Molecular Formula: C30H58N2O14
• Molecular Weight: 670.79 g/mol
• Exact Mass: 670.39
• IUPAC Name: N-[(5R)-6-oxo-5-[5-(1,2,3,4,6-pentahydroxyhexoxy)pentanoylamino]heptyl]-5-(1,2,4,6-tetrahydroxy-3-methylhexoxy)pentanamide
• SMILES: CC(=O)[C@@H](CCCCNC(=O)CCCCOC(O)C(O)C(C)C(O)CCO)NC(=O)CCCCOC(O)C(O)C(O)C(O)CCO
• InChI: InChI=1S/C30H58N2O14/c1-19(22(36)12-15-33)26(40)29(43)45-17-7-4-10-24(38)31-14-6-3-9-21(20(2)35)32-25(39)11-5-8-18-46-30(44)28(42)27(41)23(37)13-16-34/h19,21-23,26-30,33-34,36-37,40-44H,3-18H2,1-2H3,(H,31,38)(H,32,39)/t19?,21-,22?,23?,26?,27?,28?,29?,30?/m1/s1
• InChIKey: UDYOMTZVGUWQLH-YOZJUNRWSA-N
• XLogP: -2.44
• TPSA: 275.80 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 14
• Rotatable Bonds: 29
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	670.79
LogP ≤ 5	-2.44
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(5R)-6-oxo-5-[5-(1,2,3,4,6-pentahydroxyhexoxy)pentanoylamino]heptyl]-5-(1,2,4,6-tetrahydroxy-3-methylhexoxy)pentanamide?

The IUPAC name of N-[(5R)-6-oxo-5-[5-(1,2,3,4,6-pentahydroxyhexoxy)pentanoylamino]heptyl]-5-(1,2,4,6-tetrahydroxy-3-methylhexoxy)pentanamide (CID 146352037) is N-[(5R)-6-oxo-5-[5-(1,2,3,4,6-pentahydroxyhexoxy)pentanoylamino]heptyl]-5-(1,2,4,6-tetrahydroxy-3-methylhexoxy)pentanamide.

What is the SMILES notation for N-[(5R)-6-oxo-5-[5-(1,2,3,4,6-pentahydroxyhexoxy)pentanoylamino]heptyl]-5-(1,2,4,6-tetrahydroxy-3-methylhexoxy)pentanamide?

The canonical SMILES for N-[(5R)-6-oxo-5-[5-(1,2,3,4,6-pentahydroxyhexoxy)pentanoylamino]heptyl]-5-(1,2,4,6-tetrahydroxy-3-methylhexoxy)pentanamide is CC(=O)[C@@H](CCCCNC(=O)CCCCOC(O)C(O)C(C)C(O)CCO)NC(=O)CCCCOC(O)C(O)C(O)C(O)CCO.

What is the InChIKey of N-[(5R)-6-oxo-5-[5-(1,2,3,4,6-pentahydroxyhexoxy)pentanoylamino]heptyl]-5-(1,2,4,6-tetrahydroxy-3-methylhexoxy)pentanamide?

The InChIKey is UDYOMTZVGUWQLH-YOZJUNRWSA-N. The full InChI is InChI=1S/C30H58N2O14/c1-19(22(36)12-15-33)26(40)29(43)45-17-7-4-10-24(38)31-14-6-3-9-21(20(2)35)32-25(39)11-5-8-18-46-30(44)28(42)27(41)23(37)13-16-34/h19,21-23,26-30,33-34,36-37,40-44H,3-18H2,1-2H3,(H,31,38)(H,32,39)/t19?,21-,22?,23?,26?,27?,28?,29?,30?/m1/s1.

What are the key properties of N-[(5R)-6-oxo-5-[5-(1,2,3,4,6-pentahydroxyhexoxy)pentanoylamino]heptyl]-5-(1,2,4,6-tetrahydroxy-3-methylhexoxy)pentanamide?

N-[(5R)-6-oxo-5-[5-(1,2,3,4,6-pentahydroxyhexoxy)pentanoylamino]heptyl]-5-(1,2,4,6-tetrahydroxy-3-methylhexoxy)pentanamide has a molecular weight of 670.79 g/mol, XLogP of -2.44, 29 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5R)-6-oxo-5-[5-(1,2,3,4,6-pentahydroxyhexoxy)pentanoylamino]heptyl]-5-(1,2,4,6-tetrahydroxy-3-methylhexoxy)pentanamide is sourced from PubChem (CID 146352037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).