tert-butyl N-[2-[[5-(1-ethylpyrazol-4-yl)-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]amino]-2-oxoethyl]-N-[(3-methylphenyl)methyl]carbamate

C58H69FN12O7 — CID 176579725

About tert-butyl N-[2-[[5-(1-ethylpyrazol-4-yl)-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]amino]-2-oxoethyl]-N-[(3-methylphenyl)methyl]carbamate

tert-butyl N-[2-[[5-(1-ethylpyrazol-4-yl)-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]amino]-2-oxoethyl]-N-[(3-methylphenyl)methyl]carbamate (PubChem CID 176579725) has the molecular formula C58H69FN12O7 and a molecular weight of 1065.26 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-(1-ethylpyrazol-4-yl)-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]amino]-2-oxoethyl]-N-[(3-methylphenyl)methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[5-(1-ethylpyrazol-4-yl)-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]amino]-2-oxoethyl]-N-[(3-methylphenyl)methyl]carbamate
• PubChem CID: 176579725
• Molecular Formula: C58H69FN12O7
• Molecular Weight: 1065.26 g/mol
• Exact Mass: 1064.54
• IUPAC Name: tert-butyl N-[2-[[5-(1-ethylpyrazol-4-yl)-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]amino]-2-oxoethyl]-N-[(3-methylphenyl)methyl]carbamate
• SMILES: CCn1cc(-c2cnc(C(=O)N3CCC(CN4CCN(CC(=O)N5CCN(C(=O)c6cc(Cc7n[nH]c(=O)c8ccccc78)ccc6F)CC5)CC4)CC3)c(NC(=O)CN(Cc3cccc(C)c3)C(=O)OC(C)(C)C)c2)cn1
• InChI: InChI=1S/C58H69FN12O7/c1-6-71-36-44(33-61-71)43-31-50(62-51(72)37-70(57(77)78-58(3,4)5)35-42-11-9-10-39(2)28-42)53(60-32-43)56(76)68-18-16-40(17-19-68)34-65-20-22-66(23-21-65)38-52(73)67-24-26-69(27-25-67)55(75)47-29-41(14-15-48(47)59)30-49-45-12-7-8-13-46(45)54(74)64-63-49/h7-15,28-29,31-33,36,40H,6,16-27,30,34-35,37-38H2,1-5H3,(H,62,72)(H,64,74)
• InChIKey: JMKBGSFVEQZNMB-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 202.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1065.26
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[5-(1-ethylpyrazol-4-yl)-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]amino]-2-oxoethyl]-N-[(3-methylphenyl)methyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[5-(1-ethylpyrazol-4-yl)-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]amino]-2-oxoethyl]-N-[(3-methylphenyl)methyl]carbamate (CID 176579725) is tert-butyl N-[2-[[5-(1-ethylpyrazol-4-yl)-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]amino]-2-oxoethyl]-N-[(3-methylphenyl)methyl]carbamate.

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

The canonical SMILES for tert-butyl N-[2-[[5-(1-ethylpyrazol-4-yl)-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]amino]-2-oxoethyl]-N-[(3-methylphenyl)methyl]carbamate is CCn1cc(-c2cnc(C(=O)N3CCC(CN4CCN(CC(=O)N5CCN(C(=O)c6cc(Cc7n[nH]c(=O)c8ccccc78)ccc6F)CC5)CC4)CC3)c(NC(=O)CN(Cc3cccc(C)c3)C(=O)OC(C)(C)C)c2)cn1.

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

The InChIKey is JMKBGSFVEQZNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H69FN12O7/c1-6-71-36-44(33-61-71)43-31-50(62-51(72)37-70(57(77)78-58(3,4)5)35-42-11-9-10-39(2)28-42)53(60-32-43)56(76)68-18-16-40(17-19-68)34-65-20-22-66(23-21-65)38-52(73)67-24-26-69(27-25-67)55(75)47-29-41(14-15-48(47)59)30-49-45-12-7-8-13-46(45)54(74)64-63-49/h7-15,28-29,31-33,36,40H,6,16-27,30,34-35,37-38H2,1-5H3,(H,62,72)(H,64,74).

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

tert-butyl N-[2-[[5-(1-ethylpyrazol-4-yl)-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]amino]-2-oxoethyl]-N-[(3-methylphenyl)methyl]carbamate has a molecular weight of 1065.26 g/mol, XLogP of 6.07, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[5-(1-ethylpyrazol-4-yl)-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]amino]-2-oxoethyl]-N-[(3-methylphenyl)methyl]carbamate is sourced from PubChem (CID 176579725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).