(2S)-2,6-bis[[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]-N-(2-oxopropyl)hexanamide

C29H49N5O16 — CID 118668939

About (2S)-2,6-bis[[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]-N-(2-oxopropyl)hexanamide

(2S)-2,6-bis[[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]-N-(2-oxopropyl)hexanamide (PubChem CID 118668939) has the molecular formula C29H49N5O16 and a molecular weight of 723.73 g/mol. Its IUPAC name is (2S)-2,6-bis[[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]-N-(2-oxopropyl)hexanamide.

Molecular Properties

• Compound Name: (2S)-2,6-bis[[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]-N-(2-oxopropyl)hexanamide
• PubChem CID: 118668939
• Molecular Formula: C29H49N5O16
• Molecular Weight: 723.73 g/mol
• Exact Mass: 723.32
• IUPAC Name: (2S)-2,6-bis[[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]-N-(2-oxopropyl)hexanamide
• SMILES: CC(=O)CNC(=O)[C@H](CCCCNC(=O)COC1OC(CO)C(O)C(O)C1NC(C)=O)NC(=O)COC1OC(CO)C(O)C(O)C1NC(C)=O
• InChI: InChI=1S/C29H49N5O16/c1-13(37)8-31-27(46)16(34-20(41)12-48-29-22(33-15(3)39)26(45)24(43)18(10-36)50-29)6-4-5-7-30-19(40)11-47-28-21(32-14(2)38)25(44)23(42)17(9-35)49-28/h16-18,21-26,28-29,35-36,42-45H,4-12H2,1-3H3,(H,30,40)(H,31,46)(H,32,38)(H,33,39)(H,34,41)/t16-,17?,18?,21?,22?,23?,24?,25?,26?,28?,29?/m0/s1
• InChIKey: LONPPGUENWOANQ-ICWSHKSPSA-N
• XLogP: -6.62
• TPSA: 320.87 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	723.73
LogP ≤ 5	-6.62
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-bis[[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]-N-(2-oxopropyl)hexanamide?

The IUPAC name of (2S)-2,6-bis[[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]-N-(2-oxopropyl)hexanamide (CID 118668939) is (2S)-2,6-bis[[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]-N-(2-oxopropyl)hexanamide.

What is the SMILES notation for (2S)-2,6-bis[[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]-N-(2-oxopropyl)hexanamide?

The canonical SMILES for (2S)-2,6-bis[[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]-N-(2-oxopropyl)hexanamide is CC(=O)CNC(=O)[C@H](CCCCNC(=O)COC1OC(CO)C(O)C(O)C1NC(C)=O)NC(=O)COC1OC(CO)C(O)C(O)C1NC(C)=O.

What is the InChIKey of (2S)-2,6-bis[[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]-N-(2-oxopropyl)hexanamide?

The InChIKey is LONPPGUENWOANQ-ICWSHKSPSA-N. The full InChI is InChI=1S/C29H49N5O16/c1-13(37)8-31-27(46)16(34-20(41)12-48-29-22(33-15(3)39)26(45)24(43)18(10-36)50-29)6-4-5-7-30-19(40)11-47-28-21(32-14(2)38)25(44)23(42)17(9-35)49-28/h16-18,21-26,28-29,35-36,42-45H,4-12H2,1-3H3,(H,30,40)(H,31,46)(H,32,38)(H,33,39)(H,34,41)/t16-,17?,18?,21?,22?,23?,24?,25?,26?,28?,29?/m0/s1.

What are the key properties of (2S)-2,6-bis[[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]-N-(2-oxopropyl)hexanamide?

(2S)-2,6-bis[[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]-N-(2-oxopropyl)hexanamide has a molecular weight of 723.73 g/mol, XLogP of -6.62, 19 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2,6-bis[[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]-N-(2-oxopropyl)hexanamide is sourced from PubChem (CID 118668939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).