4-[[6-[5-[(2R,3S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]-2-[2,6-bis[5-[(2R,3S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]hexanoylamino]hexanoyl]amino]butanoic acid

C64H111N5O19 — CID 158000714

About 4-[[6-[5-[(2R,3S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]-2-[2,6-bis[5-[(2R,3S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]hexanoylamino]hexanoyl]amino]butanoic acid

4-[[6-[5-[(2R,3S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]-2-[2,6-bis[5-[(2R,3S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]hexanoylamino]hexanoyl]amino]butanoic acid (PubChem CID 158000714) has the molecular formula C64H111N5O19 and a molecular weight of 1254.61 g/mol. Its IUPAC name is 4-[[6-[5-[(2R,3S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]-2-[2,6-bis[5-[(2R,3S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]hexanoylamino]hexanoyl]amino]butanoic acid.

Molecular Properties

• Compound Name: 4-[[6-[5-[(2R,3S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]-2-[2,6-bis[5-[(2R,3S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]hexanoylamino]hexanoyl]amino]butanoic acid
• PubChem CID: 158000714
• Molecular Formula: C64H111N5O19
• Molecular Weight: 1254.61 g/mol
• Exact Mass: 1253.79
• IUPAC Name: 4-[[6-[5-[(2R,3S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]-2-[2,6-bis[5-[(2R,3S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]hexanoylamino]hexanoyl]amino]butanoic acid
• SMILES: CC(=O)OCC1O[C@@H](OCCCCC(=O)NCCCCC(NC(=O)CCCCO[C@@H]2OC(COC(C)=O)[C@H](C)C(C)[C@@H]2C)C(=O)NC(CCCCNC(=O)CCCCO[C@@H]2OC(COC(C)=O)[C@H](C)C(C)[C@@H]2C)C(=O)NCCCC(=O)O)[C@@H](C)C(C)[C@H]1C
• InChI: InChI=1S/C64H111N5O19/c1-39-42(4)53(36-83-48(10)70)86-62(45(39)7)80-33-20-15-26-56(73)65-30-18-13-24-51(60(78)67-32-23-29-59(76)77)69-61(79)52(68-58(75)28-17-22-35-82-64-47(9)41(3)44(6)55(88-64)38-85-50(12)72)25-14-19-31-66-57(74)27-16-21-34-81-63-46(8)40(2)43(5)54(87-63)37-84-49(11)71/h39-47,51-55,62-64H,13-38H2,1-12H3,(H,65,73)(H,66,74)(H,67,78)(H,68,75)(H,69,79)(H,76,77)/t39?,40?,41?,42-,43-,44-,45+,46+,47+,51?,52?,53?,54?,55?,62-,63-,64-/m1/s1
• InChIKey: TWFHQOUWIXHNAP-HWKIMBRASA-N
• XLogP: 6.66
• TPSA: 317.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 42
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1254.61
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[5-[(2R,3S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]-2-[2,6-bis[5-[(2R,3S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]hexanoylamino]hexanoyl]amino]butanoic acid?

The IUPAC name of 4-[[6-[5-[(2R,3S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]-2-[2,6-bis[5-[(2R,3S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]hexanoylamino]hexanoyl]amino]butanoic acid (CID 158000714) is 4-[[6-[5-[(2R,3S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]-2-[2,6-bis[5-[(2R,3S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]hexanoylamino]hexanoyl]amino]butanoic acid.

What is the SMILES notation for 4-[[6-[5-[(2R,3S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]-2-[2,6-bis[5-[(2R,3S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]hexanoylamino]hexanoyl]amino]butanoic acid?

The canonical SMILES for 4-[[6-[5-[(2R,3S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]-2-[2,6-bis[5-[(2R,3S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]hexanoylamino]hexanoyl]amino]butanoic acid is CC(=O)OCC1O[C@@H](OCCCCC(=O)NCCCCC(NC(=O)CCCCO[C@@H]2OC(COC(C)=O)[C@H](C)C(C)[C@@H]2C)C(=O)NC(CCCCNC(=O)CCCCO[C@@H]2OC(COC(C)=O)[C@H](C)C(C)[C@@H]2C)C(=O)NCCCC(=O)O)[C@@H](C)C(C)[C@H]1C.

What is the InChIKey of 4-[[6-[5-[(2R,3S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]-2-[2,6-bis[5-[(2R,3S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]hexanoylamino]hexanoyl]amino]butanoic acid?

The InChIKey is TWFHQOUWIXHNAP-HWKIMBRASA-N. The full InChI is InChI=1S/C64H111N5O19/c1-39-42(4)53(36-83-48(10)70)86-62(45(39)7)80-33-20-15-26-56(73)65-30-18-13-24-51(60(78)67-32-23-29-59(76)77)69-61(79)52(68-58(75)28-17-22-35-82-64-47(9)41(3)44(6)55(88-64)38-85-50(12)72)25-14-19-31-66-57(74)27-16-21-34-81-63-46(8)40(2)43(5)54(87-63)37-84-49(11)71/h39-47,51-55,62-64H,13-38H2,1-12H3,(H,65,73)(H,66,74)(H,67,78)(H,68,75)(H,69,79)(H,76,77)/t39?,40?,41?,42-,43-,44-,45+,46+,47+,51?,52?,53?,54?,55?,62-,63-,64-/m1/s1.

What are the key properties of 4-[[6-[5-[(2R,3S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]-2-[2,6-bis[5-[(2R,3S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]hexanoylamino]hexanoyl]amino]butanoic acid?

4-[[6-[5-[(2R,3S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]-2-[2,6-bis[5-[(2R,3S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]hexanoylamino]hexanoyl]amino]butanoic acid has a molecular weight of 1254.61 g/mol, XLogP of 6.66, 42 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[5-[(2R,3S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]-2-[2,6-bis[5-[(2R,3S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]hexanoylamino]hexanoyl]amino]butanoic acid is sourced from PubChem (CID 158000714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).