ethane;9H-fluoren-9-ylmethyl N-[2-[2-[[5-amino-3-[3-(2,2,2-trifluoroethyl)phenyl]-1,2-dihydropyridine-6-carbonyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate;formaldehyde;sulfane

C60H68F4N8O8S — CID 176582519

About ethane;9H-fluoren-9-ylmethyl N-[2-[2-[[5-amino-3-[3-(2,2,2-trifluoroethyl)phenyl]-1,2-dihydropyridine-6-carbonyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate;formaldehyde;sulfane

ethane;9H-fluoren-9-ylmethyl N-[2-[2-[[5-amino-3-[3-(2,2,2-trifluoroethyl)phenyl]-1,2-dihydropyridine-6-carbonyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate;formaldehyde;sulfane (PubChem CID 176582519) has the molecular formula C60H68F4N8O8S and a molecular weight of 1137.31 g/mol. Its IUPAC name is ethane;9H-fluoren-9-ylmethyl N-[2-[2-[[5-amino-3-[3-(2,2,2-trifluoroethyl)phenyl]-1,2-dihydropyridine-6-carbonyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate;formaldehyde;sulfane.

Molecular Properties

• Compound Name: ethane;9H-fluoren-9-ylmethyl N-[2-[2-[[5-amino-3-[3-(2,2,2-trifluoroethyl)phenyl]-1,2-dihydropyridine-6-carbonyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate;formaldehyde;sulfane
• PubChem CID: 176582519
• Molecular Formula: C60H68F4N8O8S
• Molecular Weight: 1137.31 g/mol
• Exact Mass: 1136.48
• IUPAC Name: ethane;9H-fluoren-9-ylmethyl N-[2-[2-[[5-amino-3-[3-(2,2,2-trifluoroethyl)phenyl]-1,2-dihydropyridine-6-carbonyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate;formaldehyde;sulfane
• SMILES: C=O.CC.CC.NC1=C(C(=O)NCCOCCN(CC(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)C(=O)OCC2c3ccccc3-c3ccccc32)NCC(c2cccc(CC(F)(F)F)c2)=C1.S
• InChI: InChI=1S/C55H52F4N8O7.2C2H6.CH2O.H2S/c56-46-17-16-34(28-48-42-14-5-6-15-43(42)51(69)64-63-48)27-44(46)53(71)66-21-19-65(20-22-66)49(68)32-67(54(72)74-33-45-40-12-3-1-10-38(40)39-11-2-4-13-41(39)45)23-25-73-24-18-61-52(70)50-47(60)29-37(31-62-50)36-9-7-8-35(26-36)30-55(57,58)59;3*1-2;/h1-17,26-27,29,45,62H,18-25,28,30-33,60H2,(H,61,70)(H,64,69);2*1-2H3;1H2;1H2
• InChIKey: BFLPJHAIDYTJNB-UHFFFAOYSA-N
• XLogP: 8.26
• TPSA: 209.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1137.31
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;9H-fluoren-9-ylmethyl N-[2-[2-[[5-amino-3-[3-(2,2,2-trifluoroethyl)phenyl]-1,2-dihydropyridine-6-carbonyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate;formaldehyde;sulfane?

The IUPAC name of ethane;9H-fluoren-9-ylmethyl N-[2-[2-[[5-amino-3-[3-(2,2,2-trifluoroethyl)phenyl]-1,2-dihydropyridine-6-carbonyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate;formaldehyde;sulfane (CID 176582519) is ethane;9H-fluoren-9-ylmethyl N-[2-[2-[[5-amino-3-[3-(2,2,2-trifluoroethyl)phenyl]-1,2-dihydropyridine-6-carbonyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate;formaldehyde;sulfane.

What is the SMILES notation for ethane;9H-fluoren-9-ylmethyl N-[2-[2-[[5-amino-3-[3-(2,2,2-trifluoroethyl)phenyl]-1,2-dihydropyridine-6-carbonyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate;formaldehyde;sulfane?

The canonical SMILES for ethane;9H-fluoren-9-ylmethyl N-[2-[2-[[5-amino-3-[3-(2,2,2-trifluoroethyl)phenyl]-1,2-dihydropyridine-6-carbonyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate;formaldehyde;sulfane is C=O.CC.CC.NC1=C(C(=O)NCCOCCN(CC(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)C(=O)OCC2c3ccccc3-c3ccccc32)NCC(c2cccc(CC(F)(F)F)c2)=C1.S.

What is the InChIKey of ethane;9H-fluoren-9-ylmethyl N-[2-[2-[[5-amino-3-[3-(2,2,2-trifluoroethyl)phenyl]-1,2-dihydropyridine-6-carbonyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate;formaldehyde;sulfane?

The InChIKey is BFLPJHAIDYTJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H52F4N8O7.2C2H6.CH2O.H2S/c56-46-17-16-34(28-48-42-14-5-6-15-43(42)51(69)64-63-48)27-44(46)53(71)66-21-19-65(20-22-66)49(68)32-67(54(72)74-33-45-40-12-3-1-10-38(40)39-11-2-4-13-41(39)45)23-25-73-24-18-61-52(70)50-47(60)29-37(31-62-50)36-9-7-8-35(26-36)30-55(57,58)59;3*1-2;/h1-17,26-27,29,45,62H,18-25,28,30-33,60H2,(H,61,70)(H,64,69);2*1-2H3;1H2;1H2.

What are the key properties of ethane;9H-fluoren-9-ylmethyl N-[2-[2-[[5-amino-3-[3-(2,2,2-trifluoroethyl)phenyl]-1,2-dihydropyridine-6-carbonyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate;formaldehyde;sulfane?

ethane;9H-fluoren-9-ylmethyl N-[2-[2-[[5-amino-3-[3-(2,2,2-trifluoroethyl)phenyl]-1,2-dihydropyridine-6-carbonyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate;formaldehyde;sulfane has a molecular weight of 1137.31 g/mol, XLogP of 8.26, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;9H-fluoren-9-ylmethyl N-[2-[2-[[5-amino-3-[3-(2,2,2-trifluoroethyl)phenyl]-1,2-dihydropyridine-6-carbonyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate;formaldehyde;sulfane is sourced from PubChem (CID 176582519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).