tert-butyl N-[2-[[5-(3-ethylphenyl)-2-[2-[3-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethyl]oxetan-3-yl]ethylcarbamoyl]-3-pyridinyl]amino]-2-oxoethyl]-N-[(3-methylphenyl)methyl]carbamate

C58H66FN9O8 — CID 176578910

About tert-butyl N-[2-[[5-(3-ethylphenyl)-2-[2-[3-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethyl]oxetan-3-yl]ethylcarbamoyl]-3-pyridinyl]amino]-2-oxoethyl]-N-[(3-methylphenyl)methyl]carbamate

tert-butyl N-[2-[[5-(3-ethylphenyl)-2-[2-[3-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethyl]oxetan-3-yl]ethylcarbamoyl]-3-pyridinyl]amino]-2-oxoethyl]-N-[(3-methylphenyl)methyl]carbamate (PubChem CID 176578910) has the molecular formula C58H66FN9O8 and a molecular weight of 1036.22 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-(3-ethylphenyl)-2-[2-[3-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethyl]oxetan-3-yl]ethylcarbamoyl]-3-pyridinyl]amino]-2-oxoethyl]-N-[(3-methylphenyl)methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[5-(3-ethylphenyl)-2-[2-[3-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethyl]oxetan-3-yl]ethylcarbamoyl]-3-pyridinyl]amino]-2-oxoethyl]-N-[(3-methylphenyl)methyl]carbamate
• PubChem CID: 176578910
• Molecular Formula: C58H66FN9O8
• Molecular Weight: 1036.22 g/mol
• Exact Mass: 1035.50
• IUPAC Name: tert-butyl N-[2-[[5-(3-ethylphenyl)-2-[2-[3-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethyl]oxetan-3-yl]ethylcarbamoyl]-3-pyridinyl]amino]-2-oxoethyl]-N-[(3-methylphenyl)methyl]carbamate
• SMILES: CCc1cccc(-c2cnc(C(=O)NCCC3(CCNCC(=O)N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)COC3)c(NC(=O)CN(Cc3cccc(C)c3)C(=O)OC(C)(C)C)c2)c1
• InChI: InChI=1S/C58H66FN9O8/c1-6-39-12-10-14-42(28-39)43-31-49(63-50(69)35-68(56(74)76-57(3,4)5)34-41-13-9-11-38(2)27-41)52(62-32-43)54(72)61-22-20-58(36-75-37-58)19-21-60-33-51(70)66-23-25-67(26-24-66)55(73)46-29-40(17-18-47(46)59)30-48-44-15-7-8-16-45(44)53(71)65-64-48/h7-18,27-29,31-32,60H,6,19-26,30,33-37H2,1-5H3,(H,61,72)(H,63,69)(H,65,71)
• InChIKey: WEIMYIKKSDWLSM-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 208.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1036.22
LogP ≤ 5	7.06
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 tert-butyl N-[2-[[5-(3-ethylphenyl)-2-[2-[3-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethyl]oxetan-3-yl]ethylcarbamoyl]-3-pyridinyl]amino]-2-oxoethyl]-N-[(3-methylphenyl)methyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[5-(3-ethylphenyl)-2-[2-[3-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethyl]oxetan-3-yl]ethylcarbamoyl]-3-pyridinyl]amino]-2-oxoethyl]-N-[(3-methylphenyl)methyl]carbamate (CID 176578910) is tert-butyl N-[2-[[5-(3-ethylphenyl)-2-[2-[3-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethyl]oxetan-3-yl]ethylcarbamoyl]-3-pyridinyl]amino]-2-oxoethyl]-N-[(3-methylphenyl)methyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[5-(3-ethylphenyl)-2-[2-[3-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethyl]oxetan-3-yl]ethylcarbamoyl]-3-pyridinyl]amino]-2-oxoethyl]-N-[(3-methylphenyl)methyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[5-(3-ethylphenyl)-2-[2-[3-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethyl]oxetan-3-yl]ethylcarbamoyl]-3-pyridinyl]amino]-2-oxoethyl]-N-[(3-methylphenyl)methyl]carbamate is CCc1cccc(-c2cnc(C(=O)NCCC3(CCNCC(=O)N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)COC3)c(NC(=O)CN(Cc3cccc(C)c3)C(=O)OC(C)(C)C)c2)c1.

What is the InChIKey of tert-butyl N-[2-[[5-(3-ethylphenyl)-2-[2-[3-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethyl]oxetan-3-yl]ethylcarbamoyl]-3-pyridinyl]amino]-2-oxoethyl]-N-[(3-methylphenyl)methyl]carbamate?

The InChIKey is WEIMYIKKSDWLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H66FN9O8/c1-6-39-12-10-14-42(28-39)43-31-49(63-50(69)35-68(56(74)76-57(3,4)5)34-41-13-9-11-38(2)27-41)52(62-32-43)54(72)61-22-20-58(36-75-37-58)19-21-60-33-51(70)66-23-25-67(26-24-66)55(73)46-29-40(17-18-47(46)59)30-48-44-15-7-8-16-45(44)53(71)65-64-48/h7-18,27-29,31-32,60H,6,19-26,30,33-37H2,1-5H3,(H,61,72)(H,63,69)(H,65,71).

What are the key properties of tert-butyl N-[2-[[5-(3-ethylphenyl)-2-[2-[3-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethyl]oxetan-3-yl]ethylcarbamoyl]-3-pyridinyl]amino]-2-oxoethyl]-N-[(3-methylphenyl)methyl]carbamate?

tert-butyl N-[2-[[5-(3-ethylphenyl)-2-[2-[3-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethyl]oxetan-3-yl]ethylcarbamoyl]-3-pyridinyl]amino]-2-oxoethyl]-N-[(3-methylphenyl)methyl]carbamate has a molecular weight of 1036.22 g/mol, XLogP of 7.06, 19 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[5-(3-ethylphenyl)-2-[2-[3-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethyl]oxetan-3-yl]ethylcarbamoyl]-3-pyridinyl]amino]-2-oxoethyl]-N-[(3-methylphenyl)methyl]carbamate is sourced from PubChem (CID 176578910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).