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

C55H72FN9O7 — CID 176581999

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

tert-butyl (3R)-3-[3-[[(1R)-1-cyclohexyl-2-[4-[[4-[2-[2-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]amino]ethylamino]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]carbamoyl]phenyl]piperidine-1-carboxylate (PubChem CID 176581999) has the molecular formula C55H72FN9O7 and a molecular weight of 990.23 g/mol. Its IUPAC name is tert-butyl (3R)-3-[3-[[(1R)-1-cyclohexyl-2-[4-[[4-[2-[2-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]amino]ethylamino]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]carbamoyl]phenyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[3-[[(1R)-1-cyclohexyl-2-[4-[[4-[2-[2-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]amino]ethylamino]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]carbamoyl]phenyl]piperidine-1-carboxylate
• PubChem CID: 176581999
• Molecular Formula: C55H72FN9O7
• Molecular Weight: 990.23 g/mol
• Exact Mass: 989.55
• IUPAC Name: tert-butyl (3R)-3-[3-[[(1R)-1-cyclohexyl-2-[4-[[4-[2-[2-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]amino]ethylamino]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]carbamoyl]phenyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H](c2cccc(C(=O)N[C@@H](C(=O)N3CCC(CN4CCN(CC(=O)NCCNC(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)CC3)C3CCCCC3)c2)C1
• InChI: InChI=1S/C55H72FN9O7/c1-55(2,3)72-54(71)65-24-10-15-42(35-65)40-13-9-14-41(33-40)50(67)59-49(39-11-5-4-6-12-39)53(70)64-25-20-37(21-26-64)34-62-27-29-63(30-28-62)36-48(66)57-22-23-58-51(68)45-31-38(18-19-46(45)56)32-47-43-16-7-8-17-44(43)52(69)61-60-47/h7-9,13-14,16-19,31,33,37,39,42,49H,4-6,10-12,15,20-30,32,34-36H2,1-3H3,(H,57,66)(H,58,68)(H,59,67)(H,61,69)/t42-,49+/m0/s1
• InChIKey: PDAFNLWEKWHKGG-MXLQDKPYSA-N
• XLogP: 5.85
• TPSA: 189.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	990.23
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl (3R)-3-[3-[[(1R)-1-cyclohexyl-2-[4-[[4-[2-[2-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]amino]ethylamino]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]carbamoyl]phenyl]piperidine-1-carboxylate (CID 176581999) is tert-butyl (3R)-3-[3-[[(1R)-1-cyclohexyl-2-[4-[[4-[2-[2-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]amino]ethylamino]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]carbamoyl]phenyl]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (3R)-3-[3-[[(1R)-1-cyclohexyl-2-[4-[[4-[2-[2-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]amino]ethylamino]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]carbamoyl]phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](c2cccc(C(=O)N[C@@H](C(=O)N3CCC(CN4CCN(CC(=O)NCCNC(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)CC3)C3CCCCC3)c2)C1.

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

The InChIKey is PDAFNLWEKWHKGG-MXLQDKPYSA-N. The full InChI is InChI=1S/C55H72FN9O7/c1-55(2,3)72-54(71)65-24-10-15-42(35-65)40-13-9-14-41(33-40)50(67)59-49(39-11-5-4-6-12-39)53(70)64-25-20-37(21-26-64)34-62-27-29-63(30-28-62)36-48(66)57-22-23-58-51(68)45-31-38(18-19-46(45)56)32-47-43-16-7-8-17-44(43)52(69)61-60-47/h7-9,13-14,16-19,31,33,37,39,42,49H,4-6,10-12,15,20-30,32,34-36H2,1-3H3,(H,57,66)(H,58,68)(H,59,67)(H,61,69)/t42-,49+/m0/s1.

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

tert-butyl (3R)-3-[3-[[(1R)-1-cyclohexyl-2-[4-[[4-[2-[2-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]amino]ethylamino]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]carbamoyl]phenyl]piperidine-1-carboxylate has a molecular weight of 990.23 g/mol, XLogP of 5.85, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[3-[[(1R)-1-cyclohexyl-2-[4-[[4-[2-[2-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]amino]ethylamino]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]carbamoyl]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 176581999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).