tert-butyl 3-[3-[[(1R)-1-cyclohexyl-2-[4-[[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]carbamoyl]-4-fluorophenyl]piperidine-1-carboxylate

C57H73F2N9O7 — CID 177119003

About tert-butyl 3-[3-[[(1R)-1-cyclohexyl-2-[4-[[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]carbamoyl]-4-fluorophenyl]piperidine-1-carboxylate

tert-butyl 3-[3-[[(1R)-1-cyclohexyl-2-[4-[[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]carbamoyl]-4-fluorophenyl]piperidine-1-carboxylate (PubChem CID 177119003) has the molecular formula C57H73F2N9O7 and a molecular weight of 1034.26 g/mol. Its IUPAC name is tert-butyl 3-[3-[[(1R)-1-cyclohexyl-2-[4-[[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]carbamoyl]-4-fluorophenyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[3-[[(1R)-1-cyclohexyl-2-[4-[[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]carbamoyl]-4-fluorophenyl]piperidine-1-carboxylate
• PubChem CID: 177119003
• Molecular Formula: C57H73F2N9O7
• Molecular Weight: 1034.26 g/mol
• Exact Mass: 1033.56
• IUPAC Name: tert-butyl 3-[3-[[(1R)-1-cyclohexyl-2-[4-[[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]carbamoyl]-4-fluorophenyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC(c2ccc(F)c(C(=O)N[C@@H](C(=O)N3CCN(CC4CCN(CC(=O)N5CCN(C(=O)c6cc(Cc7n[nH]c(=O)c8ccccc78)ccc6F)CC5)CC4)CC3)C3CCCCC3)c2)C1
• InChI: InChI=1S/C57H73F2N9O7/c1-57(2,3)75-56(74)68-21-9-12-42(36-68)41-16-18-47(58)45(34-41)52(70)60-51(40-10-5-4-6-11-40)55(73)67-26-24-64(25-27-67)35-38-19-22-63(23-20-38)37-50(69)65-28-30-66(31-29-65)54(72)46-32-39(15-17-48(46)59)33-49-43-13-7-8-14-44(43)53(71)62-61-49/h7-8,13-18,32,34,38,40,42,51H,4-6,9-12,19-31,33,35-37H2,1-3H3,(H,60,70)(H,62,71)/t42?,51-/m1/s1
• InChIKey: JFGZJJYQCWRVAG-VTUQNKGSSA-N
• XLogP: 6.43
• TPSA: 171.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1034.26
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[[(1R)-1-cyclohexyl-2-[4-[[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]carbamoyl]-4-fluorophenyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[3-[[(1R)-1-cyclohexyl-2-[4-[[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]carbamoyl]-4-fluorophenyl]piperidine-1-carboxylate (CID 177119003) is tert-butyl 3-[3-[[(1R)-1-cyclohexyl-2-[4-[[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]carbamoyl]-4-fluorophenyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[3-[[(1R)-1-cyclohexyl-2-[4-[[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]carbamoyl]-4-fluorophenyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[3-[[(1R)-1-cyclohexyl-2-[4-[[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]carbamoyl]-4-fluorophenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(c2ccc(F)c(C(=O)N[C@@H](C(=O)N3CCN(CC4CCN(CC(=O)N5CCN(C(=O)c6cc(Cc7n[nH]c(=O)c8ccccc78)ccc6F)CC5)CC4)CC3)C3CCCCC3)c2)C1.

What is the InChIKey of tert-butyl 3-[3-[[(1R)-1-cyclohexyl-2-[4-[[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]carbamoyl]-4-fluorophenyl]piperidine-1-carboxylate?

The InChIKey is JFGZJJYQCWRVAG-VTUQNKGSSA-N. The full InChI is InChI=1S/C57H73F2N9O7/c1-57(2,3)75-56(74)68-21-9-12-42(36-68)41-16-18-47(58)45(34-41)52(70)60-51(40-10-5-4-6-11-40)55(73)67-26-24-64(25-27-67)35-38-19-22-63(23-20-38)37-50(69)65-28-30-66(31-29-65)54(72)46-32-39(15-17-48(46)59)33-49-43-13-7-8-14-44(43)53(71)62-61-49/h7-8,13-18,32,34,38,40,42,51H,4-6,9-12,19-31,33,35-37H2,1-3H3,(H,60,70)(H,62,71)/t42?,51-/m1/s1.

What are the key properties of tert-butyl 3-[3-[[(1R)-1-cyclohexyl-2-[4-[[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]carbamoyl]-4-fluorophenyl]piperidine-1-carboxylate?

tert-butyl 3-[3-[[(1R)-1-cyclohexyl-2-[4-[[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]carbamoyl]-4-fluorophenyl]piperidine-1-carboxylate has a molecular weight of 1034.26 g/mol, XLogP of 6.43, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[3-[[(1R)-1-cyclohexyl-2-[4-[[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]carbamoyl]-4-fluorophenyl]piperidine-1-carboxylate is sourced from PubChem (CID 177119003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).