tert-butyl 4-[2-[(3-acetamidophenyl)carbamoyl]-6-hydroxy-4-phenylbenzoyl]piperazine-1-carboxylate

C31H34N4O6 — CID 175505705

IUPACtert-butyl 4-[2-[(3-acetamidophenyl)carbamoyl]-6-hydroxy-4-phenylbenzoyl]piperazine-1-carboxylate
SMILESCC(=O)Nc1cccc(NC(=O)c2cc(-c3ccccc3)cc(O)c2C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C31H34N4O6/c1-20(36)32-23-11-8-12-24(19-23)33-28(38)25-17-22(21-9-6-5-7-10-21)18-26(37)27(25)29(39)34-13-15-35(16-14-34)30(40)41-31(2,3)4/h5-12,17-19,37H,13-16H2,1-4H3,(H,32,36)(H,33,38)
InChIKeyVHUSSBQOJXZIDH-UHFFFAOYSA-N
MW558.64 g/mol
LogP4.96
Rot. Bonds5

About tert-butyl 4-[2-[(3-acetamidophenyl)carbamoyl]-6-hydroxy-4-phenylbenzoyl]piperazine-1-carboxylate

tert-butyl 4-[2-[(3-acetamidophenyl)carbamoyl]-6-hydroxy-4-phenylbenzoyl]piperazine-1-carboxylate (PubChem CID 175505705) has the molecular formula C31H34N4O6 and a molecular weight of 558.64 g/mol. Its IUPAC name is tert-butyl 4-[2-[(3-acetamidophenyl)carbamoyl]-6-hydroxy-4-phenylbenzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(3-acetamidophenyl)carbamoyl]-6-hydroxy-4-phenylbenzoyl]piperazine-1-carboxylate
PubChem CID175505705
Molecular FormulaC31H34N4O6
Molecular Weight558.64 g/mol
Exact Mass558.25
IUPAC Nametert-butyl 4-[2-[(3-acetamidophenyl)carbamoyl]-6-hydroxy-4-phenylbenzoyl]piperazine-1-carboxylate
SMILESCC(=O)Nc1cccc(NC(=O)c2cc(-c3ccccc3)cc(O)c2C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C31H34N4O6/c1-20(36)32-23-11-8-12-24(19-23)33-28(38)25-17-22(21-9-6-5-7-10-21)18-26(37)27(25)29(39)34-13-15-35(16-14-34)30(40)41-31(2,3)4/h5-12,17-19,37H,13-16H2,1-4H3,(H,32,36)(H,33,38)
InChIKeyVHUSSBQOJXZIDH-UHFFFAOYSA-N
XLogP4.96
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.64
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[2-[(4-tert-butylphenyl)carbamoyl]-6-hydroxy-4-phenylbenzoyl]piperazine-1-carboxylate
CID 175505692
tert-butyl 4-(3-acetamidobenzoyl)-1,4-diazepane-1-carboxylate
CID 51123070
tert-butyl pyrrolidine-1-carboxylate;N-phenylacetamide
CID 162081451
tert-butyl 4-[4-(3-hydroxyphenyl)-2-[(4-methylphenyl)carbamoyl]benzoyl]piperazine-1-carboxylate
CID 175249109
tert-butyl 4-[4-[3-hydroxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzoyl]piperazine-1-carboxylate
CID 164524459
tert-butyl 4-(3-acetamidophenyl)piperidine-1-carboxylate
CID 22049422
tert-butyl 4-[3-(methylamino)benzoyl]piperazine-1-carboxylate
CID 166845071
tert-butyl 4-(3-anilino-3-oxopropyl)piperazine-1-carboxylate
CID 52579913
tert-butyl 4-[4-[3-[(2-fluorophenyl)carbamoyl]-5-hydroxyphenyl]benzoyl]piperazine-1-carboxylate
CID 164524456
tert-butyl 5-(phenylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 58064572
tert-butyl 4-(2-hydroxy-5-iodobenzoyl)piperazine-1-carboxylate
CID 31121968
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-6-phenylindazole-4-carboxylic acid
CID 24746486

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(3-acetamidophenyl)carbamoyl]-6-hydroxy-4-phenylbenzoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(3-acetamidophenyl)carbamoyl]-6-hydroxy-4-phenylbenzoyl]piperazine-1-carboxylate (CID 175505705) is tert-butyl 4-[2-[(3-acetamidophenyl)carbamoyl]-6-hydroxy-4-phenylbenzoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(3-acetamidophenyl)carbamoyl]-6-hydroxy-4-phenylbenzoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(3-acetamidophenyl)carbamoyl]-6-hydroxy-4-phenylbenzoyl]piperazine-1-carboxylate is CC(=O)Nc1cccc(NC(=O)c2cc(-c3ccccc3)cc(O)c2C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-[2-[(3-acetamidophenyl)carbamoyl]-6-hydroxy-4-phenylbenzoyl]piperazine-1-carboxylate?
The InChIKey is VHUSSBQOJXZIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O6/c1-20(36)32-23-11-8-12-24(19-23)33-28(38)25-17-22(21-9-6-5-7-10-21)18-26(37)27(25)29(39)34-13-15-35(16-14-34)30(40)41-31(2,3)4/h5-12,17-19,37H,13-16H2,1-4H3,(H,32,36)(H,33,38).
What are the key properties of tert-butyl 4-[2-[(3-acetamidophenyl)carbamoyl]-6-hydroxy-4-phenylbenzoyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[(3-acetamidophenyl)carbamoyl]-6-hydroxy-4-phenylbenzoyl]piperazine-1-carboxylate has a molecular weight of 558.64 g/mol, XLogP of 4.96, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(3-acetamidophenyl)carbamoyl]-6-hydroxy-4-phenylbenzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 175505705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).