4-[[5,9-bis[5-[(1R,3S,4R)-5-(acetyloxymethyl)-2,3,4-trimethylcyclohexyl]oxypentanoylamino]-2-[4-[5-[(1R,3S,4R)-5-(acetyloxymethyl)-2,3,4-trimethylcyclohexyl]oxypentanoylamino]butyl]-4-oxononanoyl]amino]butanoic acid;(2,3,4,5,6-pentafluorophenyl) 4-[[5,9-bis[5-[(1R,3S,4R)-5-(acetyloxymethyl)-2,3,4-trimethylcyclohexyl]oxypentanoylamino]-2-[4-[5-[(1R,3S,4R)-5-(acetyloxymethyl)-2,3,4-trimethylcyclohexyl]oxypentanoylamino]butyl]-4-oxononanoyl]amino]butanoate

C142H235F5N8O32 — CID 158776613

About 4-[[5,9-bis[5-[(1R,3S,4R)-5-(acetyloxymethyl)-2,3,4-trimethylcyclohexyl]oxypentanoylamino]-2-[4-[5-[(1R,3S,4R)-5-(acetyloxymethyl)-2,3,4-trimethylcyclohexyl]oxypentanoylamino]butyl]-4-oxononanoyl]amino]butanoic acid;(2,3,4,5,6-pentafluorophenyl) 4-[[5,9-bis[5-[(1R,3S,4R)-5-(acetyloxymethyl)-2,3,4-trimethylcyclohexyl]oxypentanoylamino]-2-[4-[5-[(1R,3S,4R)-5-(acetyloxymethyl)-2,3,4-trimethylcyclohexyl]oxypentanoylamino]butyl]-4-oxononanoyl]amino]butanoate

4-[[5,9-bis[5-[(1R,3S,4R)-5-(acetyloxymethyl)-2,3,4-trimethylcyclohexyl]oxypentanoylamino]-2-[4-[5-[(1R,3S,4R)-5-(acetyloxymethyl)-2,3,4-trimethylcyclohexyl]oxypentanoylamino]butyl]-4-oxononanoyl]amino]butanoic acid;(2,3,4,5,6-pentafluorophenyl) 4-[[5,9-bis[5-[(1R,3S,4R)-5-(acetyloxymethyl)-2,3,4-trimethylcyclohexyl]oxypentanoylamino]-2-[4-[5-[(1R,3S,4R)-5-(acetyloxymethyl)-2,3,4-trimethylcyclohexyl]oxypentanoylamino]butyl]-4-oxononanoyl]amino]butanoate (PubChem CID 158776613) has the molecular formula C142H235F5N8O32 and a molecular weight of 2661.46 g/mol. Its IUPAC name is 4-[[5,9-bis[5-[(1R,3S,4R)-5-(acetyloxymethyl)-2,3,4-trimethylcyclohexyl]oxypentanoylamino]-2-[4-[5-[(1R,3S,4R)-5-(acetyloxymethyl)-2,3,4-trimethylcyclohexyl]oxypentanoylamino]butyl]-4-oxononanoyl]amino]butanoic acid;(2,3,4,5,6-pentafluorophenyl) 4-[[5,9-bis[5-[(1R,3S,4R)-5-(acetyloxymethyl)-2,3,4-trimethylcyclohexyl]oxypentanoylamino]-2-[4-[5-[(1R,3S,4R)-5-(acetyloxymethyl)-2,3,4-trimethylcyclohexyl]oxypentanoylamino]butyl]-4-oxononanoyl]amino]butanoate.

Molecular Properties

• Compound Name: 4-[[5,9-bis[5-[(1R,3S,4R)-5-(acetyloxymethyl)-2,3,4-trimethylcyclohexyl]oxypentanoylamino]-2-[4-[5-[(1R,3S,4R)-5-(acetyloxymethyl)-2,3,4-trimethylcyclohexyl]oxypentanoylamino]butyl]-4-oxononanoyl]amino]butanoic acid;(2,3,4,5,6-pentafluorophenyl) 4-[[5,9-bis[5-[(1R,3S,4R)-5-(acetyloxymethyl)-2,3,4-trimethylcyclohexyl]oxypentanoylamino]-2-[4-[5-[(1R,3S,4R)-5-(acetyloxymethyl)-2,3,4-trimethylcyclohexyl]oxypentanoylamino]butyl]-4-oxononanoyl]amino]butanoate
• PubChem CID: 158776613
• Molecular Formula: C142H235F5N8O32
• Molecular Weight: 2661.46 g/mol
• Exact Mass: 2659.69
• IUPAC Name: 4-[[5,9-bis[5-[(1R,3S,4R)-5-(acetyloxymethyl)-2,3,4-trimethylcyclohexyl]oxypentanoylamino]-2-[4-[5-[(1R,3S,4R)-5-(acetyloxymethyl)-2,3,4-trimethylcyclohexyl]oxypentanoylamino]butyl]-4-oxononanoyl]amino]butanoic acid;(2,3,4,5,6-pentafluorophenyl) 4-[[5,9-bis[5-[(1R,3S,4R)-5-(acetyloxymethyl)-2,3,4-trimethylcyclohexyl]oxypentanoylamino]-2-[4-[5-[(1R,3S,4R)-5-(acetyloxymethyl)-2,3,4-trimethylcyclohexyl]oxypentanoylamino]butyl]-4-oxononanoyl]amino]butanoate
• SMILES: CC(=O)OCC1C[C@@H](OCCCCC(=O)NCCCCC(CC(=O)C(CCCCNC(=O)CCCCO[C@@H]2CC(COC(C)=O)[C@H](C)[C@H](C)C2C)NC(=O)CCCCO[C@@H]2CC(COC(C)=O)[C@H](C)[C@H](C)C2C)C(=O)NCCCC(=O)O)C(C)[C@@H](C)[C@H]1C.CC(=O)OCC1C[C@@H](OCCCCC(=O)NCCCCC(CC(=O)C(CCCCNC(=O)CCCCO[C@@H]2CC(COC(C)=O)[C@H](C)[C@H](C)C2C)NC(=O)CCCCO[C@@H]2CC(COC(C)=O)[C@H](C)[C@H](C)C2C)C(=O)NCCCC(=O)Oc2c(F)c(F)c(F)c(F)c2F)C(C)[C@@H](C)[C@H]1C
• InChI: InChI=1S/C74H117F5N4O16.C68H118N4O16/c1-43-46(4)56(40-96-52(10)84)37-61(49(43)7)93-33-20-15-26-64(88)80-30-18-13-24-55(74(92)82-32-23-29-67(91)99-73-71(78)69(76)68(75)70(77)72(73)79)36-60(87)59(83-66(90)28-17-22-35-95-63-39-58(42-98-54(12)86)48(6)45(3)51(63)9)25-14-19-31-81-65(89)27-16-21-34-94-62-38-57(41-97-53(11)85)47(5)44(2)50(62)8;1-43-46(4)56(40-86-52(10)73)37-61(49(43)7)83-33-20-15-26-64(77)69-30-18-13-24-55(68(82)71-32-23-29-67(80)81)36-60(76)59(72-66(79)28-17-22-35-85-63-39-58(42-88-54(12)75)48(6)45(3)51(63)9)25-14-19-31-70-65(78)27-16-21-34-84-62-38-57(41-87-53(11)74)47(5)44(2)50(62)8/h43-51,55-59,61-63H,13-42H2,1-12H3,(H,80,88)(H,81,89)(H,82,92)(H,83,90);43-51,55-59,61-63H,13-42H2,1-12H3,(H,69,77)(H,70,78)(H,71,82)(H,72,79)(H,80,81)/t2*43-,44-,45-,46+,47+,48+,49?,50?,51?,55?,56?,57?,58?,59?,61+,62+,63+/m00/s1
• InChIKey: IQNXHRUZCUYPSH-HUQWSWPGSA-N
• XLogP: 21.70
• TPSA: 543.72 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 31
• Rotatable Bonds: 87
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2661.46
LogP ≤ 5	21.70
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[5,9-bis[5-[(1R,3S,4R)-5-(acetyloxymethyl)-2,3,4-trimethylcyclohexyl]oxypentanoylamino]-2-[4-[5-[(1R,3S,4R)-5-(acetyloxymethyl)-2,3,4-trimethylcyclohexyl]oxypentanoylamino]butyl]-4-oxononanoyl]amino]butanoic acid;(2,3,4,5,6-pentafluorophenyl) 4-[[5,9-bis[5-[(1R,3S,4R)-5-(acetyloxymethyl)-2,3,4-trimethylcyclohexyl]oxypentanoylamino]-2-[4-[5-[(1R,3S,4R)-5-(acetyloxymethyl)-2,3,4-trimethylcyclohexyl]oxypentanoylamino]butyl]-4-oxononanoyl]amino]butanoate?

The IUPAC name of 4-[[5,9-bis[5-[(1R,3S,4R)-5-(acetyloxymethyl)-2,3,4-trimethylcyclohexyl]oxypentanoylamino]-2-[4-[5-[(1R,3S,4R)-5-(acetyloxymethyl)-2,3,4-trimethylcyclohexyl]oxypentanoylamino]butyl]-4-oxononanoyl]amino]butanoic acid;(2,3,4,5,6-pentafluorophenyl) 4-[[5,9-bis[5-[(1R,3S,4R)-5-(acetyloxymethyl)-2,3,4-trimethylcyclohexyl]oxypentanoylamino]-2-[4-[5-[(1R,3S,4R)-5-(acetyloxymethyl)-2,3,4-trimethylcyclohexyl]oxypentanoylamino]butyl]-4-oxononanoyl]amino]butanoate (CID 158776613) is 4-[[5,9-bis[5-[(1R,3S,4R)-5-(acetyloxymethyl)-2,3,4-trimethylcyclohexyl]oxypentanoylamino]-2-[4-[5-[(1R,3S,4R)-5-(acetyloxymethyl)-2,3,4-trimethylcyclohexyl]oxypentanoylamino]butyl]-4-oxononanoyl]amino]butanoic acid;(2,3,4,5,6-pentafluorophenyl) 4-[[5,9-bis[5-[(1R,3S,4R)-5-(acetyloxymethyl)-2,3,4-trimethylcyclohexyl]oxypentanoylamino]-2-[4-[5-[(1R,3S,4R)-5-(acetyloxymethyl)-2,3,4-trimethylcyclohexyl]oxypentanoylamino]butyl]-4-oxononanoyl]amino]butanoate.

What is the SMILES notation for 4-[[5,9-bis[5-[(1R,3S,4R)-5-(acetyloxymethyl)-2,3,4-trimethylcyclohexyl]oxypentanoylamino]-2-[4-[5-[(1R,3S,4R)-5-(acetyloxymethyl)-2,3,4-trimethylcyclohexyl]oxypentanoylamino]butyl]-4-oxononanoyl]amino]butanoic acid;(2,3,4,5,6-pentafluorophenyl) 4-[[5,9-bis[5-[(1R,3S,4R)-5-(acetyloxymethyl)-2,3,4-trimethylcyclohexyl]oxypentanoylamino]-2-[4-[5-[(1R,3S,4R)-5-(acetyloxymethyl)-2,3,4-trimethylcyclohexyl]oxypentanoylamino]butyl]-4-oxononanoyl]amino]butanoate?

The canonical SMILES for 4-[[5,9-bis[5-[(1R,3S,4R)-5-(acetyloxymethyl)-2,3,4-trimethylcyclohexyl]oxypentanoylamino]-2-[4-[5-[(1R,3S,4R)-5-(acetyloxymethyl)-2,3,4-trimethylcyclohexyl]oxypentanoylamino]butyl]-4-oxononanoyl]amino]butanoic acid;(2,3,4,5,6-pentafluorophenyl) 4-[[5,9-bis[5-[(1R,3S,4R)-5-(acetyloxymethyl)-2,3,4-trimethylcyclohexyl]oxypentanoylamino]-2-[4-[5-[(1R,3S,4R)-5-(acetyloxymethyl)-2,3,4-trimethylcyclohexyl]oxypentanoylamino]butyl]-4-oxononanoyl]amino]butanoate is CC(=O)OCC1C[C@@H](OCCCCC(=O)NCCCCC(CC(=O)C(CCCCNC(=O)CCCCO[C@@H]2CC(COC(C)=O)[C@H](C)[C@H](C)C2C)NC(=O)CCCCO[C@@H]2CC(COC(C)=O)[C@H](C)[C@H](C)C2C)C(=O)NCCCC(=O)O)C(C)[C@@H](C)[C@H]1C.CC(=O)OCC1C[C@@H](OCCCCC(=O)NCCCCC(CC(=O)C(CCCCNC(=O)CCCCO[C@@H]2CC(COC(C)=O)[C@H](C)[C@H](C)C2C)NC(=O)CCCCO[C@@H]2CC(COC(C)=O)[C@H](C)[C@H](C)C2C)C(=O)NCCCC(=O)Oc2c(F)c(F)c(F)c(F)c2F)C(C)[C@@H](C)[C@H]1C.

What is the InChIKey of 4-[[5,9-bis[5-[(1R,3S,4R)-5-(acetyloxymethyl)-2,3,4-trimethylcyclohexyl]oxypentanoylamino]-2-[4-[5-[(1R,3S,4R)-5-(acetyloxymethyl)-2,3,4-trimethylcyclohexyl]oxypentanoylamino]butyl]-4-oxononanoyl]amino]butanoic acid;(2,3,4,5,6-pentafluorophenyl) 4-[[5,9-bis[5-[(1R,3S,4R)-5-(acetyloxymethyl)-2,3,4-trimethylcyclohexyl]oxypentanoylamino]-2-[4-[5-[(1R,3S,4R)-5-(acetyloxymethyl)-2,3,4-trimethylcyclohexyl]oxypentanoylamino]butyl]-4-oxononanoyl]amino]butanoate?

The InChIKey is IQNXHRUZCUYPSH-HUQWSWPGSA-N. The full InChI is InChI=1S/C74H117F5N4O16.C68H118N4O16/c1-43-46(4)56(40-96-52(10)84)37-61(49(43)7)93-33-20-15-26-64(88)80-30-18-13-24-55(74(92)82-32-23-29-67(91)99-73-71(78)69(76)68(75)70(77)72(73)79)36-60(87)59(83-66(90)28-17-22-35-95-63-39-58(42-98-54(12)86)48(6)45(3)51(63)9)25-14-19-31-81-65(89)27-16-21-34-94-62-38-57(41-97-53(11)85)47(5)44(2)50(62)8;1-43-46(4)56(40-86-52(10)73)37-61(49(43)7)83-33-20-15-26-64(77)69-30-18-13-24-55(68(82)71-32-23-29-67(80)81)36-60(76)59(72-66(79)28-17-22-35-85-63-39-58(42-88-54(12)75)48(6)45(3)51(63)9)25-14-19-31-70-65(78)27-16-21-34-84-62-38-57(41-87-53(11)74)47(5)44(2)50(62)8/h43-51,55-59,61-63H,13-42H2,1-12H3,(H,80,88)(H,81,89)(H,82,92)(H,83,90);43-51,55-59,61-63H,13-42H2,1-12H3,(H,69,77)(H,70,78)(H,71,82)(H,72,79)(H,80,81)/t2*43-,44-,45-,46+,47+,48+,49?,50?,51?,55?,56?,57?,58?,59?,61+,62+,63+/m00/s1.

What are the key properties of 4-[[5,9-bis[5-[(1R,3S,4R)-5-(acetyloxymethyl)-2,3,4-trimethylcyclohexyl]oxypentanoylamino]-2-[4-[5-[(1R,3S,4R)-5-(acetyloxymethyl)-2,3,4-trimethylcyclohexyl]oxypentanoylamino]butyl]-4-oxononanoyl]amino]butanoic acid;(2,3,4,5,6-pentafluorophenyl) 4-[[5,9-bis[5-[(1R,3S,4R)-5-(acetyloxymethyl)-2,3,4-trimethylcyclohexyl]oxypentanoylamino]-2-[4-[5-[(1R,3S,4R)-5-(acetyloxymethyl)-2,3,4-trimethylcyclohexyl]oxypentanoylamino]butyl]-4-oxononanoyl]amino]butanoate?

4-[[5,9-bis[5-[(1R,3S,4R)-5-(acetyloxymethyl)-2,3,4-trimethylcyclohexyl]oxypentanoylamino]-2-[4-[5-[(1R,3S,4R)-5-(acetyloxymethyl)-2,3,4-trimethylcyclohexyl]oxypentanoylamino]butyl]-4-oxononanoyl]amino]butanoic acid;(2,3,4,5,6-pentafluorophenyl) 4-[[5,9-bis[5-[(1R,3S,4R)-5-(acetyloxymethyl)-2,3,4-trimethylcyclohexyl]oxypentanoylamino]-2-[4-[5-[(1R,3S,4R)-5-(acetyloxymethyl)-2,3,4-trimethylcyclohexyl]oxypentanoylamino]butyl]-4-oxononanoyl]amino]butanoate has a molecular weight of 2661.46 g/mol, XLogP of 21.70, 87 rotatable bonds, 9 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5,9-bis[5-[(1R,3S,4R)-5-(acetyloxymethyl)-2,3,4-trimethylcyclohexyl]oxypentanoylamino]-2-[4-[5-[(1R,3S,4R)-5-(acetyloxymethyl)-2,3,4-trimethylcyclohexyl]oxypentanoylamino]butyl]-4-oxononanoyl]amino]butanoic acid;(2,3,4,5,6-pentafluorophenyl) 4-[[5,9-bis[5-[(1R,3S,4R)-5-(acetyloxymethyl)-2,3,4-trimethylcyclohexyl]oxypentanoylamino]-2-[4-[5-[(1R,3S,4R)-5-(acetyloxymethyl)-2,3,4-trimethylcyclohexyl]oxypentanoylamino]butyl]-4-oxononanoyl]amino]butanoate is sourced from PubChem (CID 158776613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).