tert-butyl 4-[2-[4-hydroxy-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylphenyl]carbamoyl]phenyl]ethyl]piperazine-1-carboxylate

C35H43N3O6 — CID 58508746

IUPACtert-butyl 4-[2-[4-hydroxy-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylphenyl]carbamoyl]phenyl]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc(-c2ccccc2)cc1NC(=O)c1cc(CCN2CCN(C(=O)OC(C)(C)C)CC2)ccc1O
InChIInChI=1S/C35H43N3O6/c1-34(2,3)43-32(41)27-14-13-26(25-10-8-7-9-11-25)23-29(27)36-31(40)28-22-24(12-15-30(28)39)16-17-37-18-20-38(21-19-37)33(42)44-35(4,5)6/h7-15,22-23,39H,16-21H2,1-6H3,(H,36,40)
InChIKeyZYUZEDILPKSPGH-UHFFFAOYSA-N
MW601.74 g/mol
LogP6.36
Rot. Bonds7

About tert-butyl 4-[2-[4-hydroxy-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylphenyl]carbamoyl]phenyl]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[4-hydroxy-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylphenyl]carbamoyl]phenyl]ethyl]piperazine-1-carboxylate (PubChem CID 58508746) has the molecular formula C35H43N3O6 and a molecular weight of 601.74 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-hydroxy-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylphenyl]carbamoyl]phenyl]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-hydroxy-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylphenyl]carbamoyl]phenyl]ethyl]piperazine-1-carboxylate
PubChem CID58508746
Molecular FormulaC35H43N3O6
Molecular Weight601.74 g/mol
Exact Mass601.32
IUPAC Nametert-butyl 4-[2-[4-hydroxy-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylphenyl]carbamoyl]phenyl]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc(-c2ccccc2)cc1NC(=O)c1cc(CCN2CCN(C(=O)OC(C)(C)C)CC2)ccc1O
InChIInChI=1S/C35H43N3O6/c1-34(2,3)43-32(41)27-14-13-26(25-10-8-7-9-11-25)23-29(27)36-31(40)28-22-24(12-15-30(28)39)16-17-37-18-20-38(21-19-37)33(42)44-35(4,5)6/h7-15,22-23,39H,16-21H2,1-6H3,(H,36,40)
InChIKeyZYUZEDILPKSPGH-UHFFFAOYSA-N
XLogP6.36
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.74
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[2-[4-hydroxy-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylphenyl]carbamoyl]phenyl]ethyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[[5-(bromomethyl)-2-ethoxybenzoyl]amino]-4-phenylbenzoate;tert-butyl 4-[[4-ethoxy-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylphenyl]carbamoyl]phenyl]methyl]piperazine-1-carboxylate;2-[[2-hydroxy-5-(piperazin-1-ylmethyl)benzoyl]amino]-4-phenylbenzoic acid
CID 161259450
tert-butyl 2-[(2-hydroxy-5-pyridin-3-ylbenzoyl)amino]-4-phenylbenzoate
CID 58508644
tert-butyl 2-[(5-cyclohexyl-2-hydroxybenzoyl)amino]-4-phenylbenzoate
CID 58508599
tert-butyl 2-[(2-hydroxy-4-piperidin-1-ylbenzoyl)amino]-4-phenylbenzoate
CID 58508424
tert-butyl 2-[[5-[2-(4-methylpiperazin-1-yl)ethoxy]-2-phenylmethoxybenzoyl]amino]-4-phenylbenzoate
CID 66990822
2-[[2-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-phenylbenzoic acid;methanesulfonic acid
CID 87227174
2-[[2-hydroxy-5-(piperidin-1-ylmethyl)benzoyl]amino]-4-phenylbenzoic acid
CID 58508690
methyl 2-[[2-hydroxy-5-[2-(4-phosphanylpiperazin-1-yl)ethoxy]benzoyl]amino]-4-phenylbenzoate
CID 70857417
tert-butyl 2-[[5-(4-hydroxypiperidin-1-yl)-2-methylbenzoyl]amino]-4-phenylbenzoate
CID 58508608
tert-butyl 2-[[4-(dimethylamino)-2-methylbenzoyl]amino]-4-phenylbenzoate
CID 58508662
tert-butyl 2-[[5-(bromomethoxy)-2-phenylmethoxybenzoyl]amino]-4-phenylbenzoate
CID 142764678
tert-butyl 2-amino-4-phenylbenzoate;tert-butyl 2-[(2-hydroxy-5-pyrimidin-2-ylbenzoyl)amino]-4-phenylbenzoate;tert-butyl 2-[(2-methyl-5-pyrimidin-2-ylbenzoyl)amino]-4-phenylbenzoate;2-[(2-hydroxy-5-pyrimidin-2-ylbenzoyl)amino]-4-phenylbenzoic acid
CID 159182019

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-hydroxy-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylphenyl]carbamoyl]phenyl]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[4-hydroxy-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylphenyl]carbamoyl]phenyl]ethyl]piperazine-1-carboxylate (CID 58508746) is tert-butyl 4-[2-[4-hydroxy-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylphenyl]carbamoyl]phenyl]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4-hydroxy-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylphenyl]carbamoyl]phenyl]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4-hydroxy-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylphenyl]carbamoyl]phenyl]ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)c1ccc(-c2ccccc2)cc1NC(=O)c1cc(CCN2CCN(C(=O)OC(C)(C)C)CC2)ccc1O.
What is the InChIKey of tert-butyl 4-[2-[4-hydroxy-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylphenyl]carbamoyl]phenyl]ethyl]piperazine-1-carboxylate?
The InChIKey is ZYUZEDILPKSPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N3O6/c1-34(2,3)43-32(41)27-14-13-26(25-10-8-7-9-11-25)23-29(27)36-31(40)28-22-24(12-15-30(28)39)16-17-37-18-20-38(21-19-37)33(42)44-35(4,5)6/h7-15,22-23,39H,16-21H2,1-6H3,(H,36,40).
What are the key properties of tert-butyl 4-[2-[4-hydroxy-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylphenyl]carbamoyl]phenyl]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[4-hydroxy-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylphenyl]carbamoyl]phenyl]ethyl]piperazine-1-carboxylate has a molecular weight of 601.74 g/mol, XLogP of 6.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-hydroxy-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylphenyl]carbamoyl]phenyl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 58508746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).