(2R,11S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-11-(hexadeca-2,4,6,8,10,12,14-heptaynoylamino)-12-[(2-methylpropan-2-yl)oxy]-8,12-dioxododecanoic acid

C47H42N2O8 — CID 158087439

About (2R,11S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-11-(hexadeca-2,4,6,8,10,12,14-heptaynoylamino)-12-[(2-methylpropan-2-yl)oxy]-8,12-dioxododecanoic acid

(2R,11S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-11-(hexadeca-2,4,6,8,10,12,14-heptaynoylamino)-12-[(2-methylpropan-2-yl)oxy]-8,12-dioxododecanoic acid (PubChem CID 158087439) has the molecular formula C47H42N2O8 and a molecular weight of 762.86 g/mol. Its IUPAC name is (2R,11S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-11-(hexadeca-2,4,6,8,10,12,14-heptaynoylamino)-12-[(2-methylpropan-2-yl)oxy]-8,12-dioxododecanoic acid.

Molecular Properties

• Compound Name: (2R,11S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-11-(hexadeca-2,4,6,8,10,12,14-heptaynoylamino)-12-[(2-methylpropan-2-yl)oxy]-8,12-dioxododecanoic acid
• PubChem CID: 158087439
• Molecular Formula: C47H42N2O8
• Molecular Weight: 762.86 g/mol
• Exact Mass: 762.29
• IUPAC Name: (2R,11S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-11-(hexadeca-2,4,6,8,10,12,14-heptaynoylamino)-12-[(2-methylpropan-2-yl)oxy]-8,12-dioxododecanoic acid
• SMILES: CC#CC#CC#CC#CC#CC#CC#CC(=O)N[C@@H](CCC(=O)CCCCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C47H42N2O8/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-31-43(51)48-42(45(54)57-47(2,3)4)33-32-35(50)25-18-17-19-30-41(44(52)53)49-46(55)56-34-40-38-28-23-21-26-36(38)37-27-22-24-29-39(37)40/h21-24,26-29,40-42H,17-19,25,30,32-34H2,1-4H3,(H,48,51)(H,49,55)(H,52,53)/t41-,42+/m1/s1
• InChIKey: IMQALWJNAIHWLN-HLFYWILQSA-N
• XLogP: 5.15
• TPSA: 148.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.86
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,11S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-11-(hexadeca-2,4,6,8,10,12,14-heptaynoylamino)-12-[(2-methylpropan-2-yl)oxy]-8,12-dioxododecanoic acid?

The IUPAC name of (2R,11S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-11-(hexadeca-2,4,6,8,10,12,14-heptaynoylamino)-12-[(2-methylpropan-2-yl)oxy]-8,12-dioxododecanoic acid (CID 158087439) is (2R,11S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-11-(hexadeca-2,4,6,8,10,12,14-heptaynoylamino)-12-[(2-methylpropan-2-yl)oxy]-8,12-dioxododecanoic acid.

What is the SMILES notation for (2R,11S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-11-(hexadeca-2,4,6,8,10,12,14-heptaynoylamino)-12-[(2-methylpropan-2-yl)oxy]-8,12-dioxododecanoic acid?

The canonical SMILES for (2R,11S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-11-(hexadeca-2,4,6,8,10,12,14-heptaynoylamino)-12-[(2-methylpropan-2-yl)oxy]-8,12-dioxododecanoic acid is CC#CC#CC#CC#CC#CC#CC#CC(=O)N[C@@H](CCC(=O)CCCCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)C(=O)OC(C)(C)C.

What is the InChIKey of (2R,11S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-11-(hexadeca-2,4,6,8,10,12,14-heptaynoylamino)-12-[(2-methylpropan-2-yl)oxy]-8,12-dioxododecanoic acid?

The InChIKey is IMQALWJNAIHWLN-HLFYWILQSA-N. The full InChI is InChI=1S/C47H42N2O8/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-31-43(51)48-42(45(54)57-47(2,3)4)33-32-35(50)25-18-17-19-30-41(44(52)53)49-46(55)56-34-40-38-28-23-21-26-36(38)37-27-22-24-29-39(37)40/h21-24,26-29,40-42H,17-19,25,30,32-34H2,1-4H3,(H,48,51)(H,49,55)(H,52,53)/t41-,42+/m1/s1.

What are the key properties of (2R,11S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-11-(hexadeca-2,4,6,8,10,12,14-heptaynoylamino)-12-[(2-methylpropan-2-yl)oxy]-8,12-dioxododecanoic acid?

(2R,11S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-11-(hexadeca-2,4,6,8,10,12,14-heptaynoylamino)-12-[(2-methylpropan-2-yl)oxy]-8,12-dioxododecanoic acid has a molecular weight of 762.86 g/mol, XLogP of 5.15, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,11S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-11-(hexadeca-2,4,6,8,10,12,14-heptaynoylamino)-12-[(2-methylpropan-2-yl)oxy]-8,12-dioxododecanoic acid is sourced from PubChem (CID 158087439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).