tert-butyl 4-[[2-(2,3-dihydroxyphenyl)ethyl-propylcarbamoyl]-(3-methylbutyl)carbamoyl]piperazine-1-carboxylate

C27H44N4O6 — CID 90774252

IUPACtert-butyl 4-[[2-(2,3-dihydroxyphenyl)ethyl-propylcarbamoyl]-(3-methylbutyl)carbamoyl]piperazine-1-carboxylate
SMILESCCCN(CCc1cccc(O)c1O)C(=O)N(CCC(C)C)C(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C27H44N4O6/c1-7-13-28(14-12-21-9-8-10-22(32)23(21)33)24(34)31(15-11-20(2)3)25(35)29-16-18-30(19-17-29)26(36)37-27(4,5)6/h8-10,20,32-33H,7,11-19H2,1-6H3
InChIKeyWMZBBXHBPVDZRG-UHFFFAOYSA-N
MW520.67 g/mol
LogP4.49
Rot. Bonds8

About tert-butyl 4-[[2-(2,3-dihydroxyphenyl)ethyl-propylcarbamoyl]-(3-methylbutyl)carbamoyl]piperazine-1-carboxylate

tert-butyl 4-[[2-(2,3-dihydroxyphenyl)ethyl-propylcarbamoyl]-(3-methylbutyl)carbamoyl]piperazine-1-carboxylate (PubChem CID 90774252) has the molecular formula C27H44N4O6 and a molecular weight of 520.67 g/mol. Its IUPAC name is tert-butyl 4-[[2-(2,3-dihydroxyphenyl)ethyl-propylcarbamoyl]-(3-methylbutyl)carbamoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-(2,3-dihydroxyphenyl)ethyl-propylcarbamoyl]-(3-methylbutyl)carbamoyl]piperazine-1-carboxylate
PubChem CID90774252
Molecular FormulaC27H44N4O6
Molecular Weight520.67 g/mol
Exact Mass520.33
IUPAC Nametert-butyl 4-[[2-(2,3-dihydroxyphenyl)ethyl-propylcarbamoyl]-(3-methylbutyl)carbamoyl]piperazine-1-carboxylate
SMILESCCCN(CCc1cccc(O)c1O)C(=O)N(CCC(C)C)C(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C27H44N4O6/c1-7-13-28(14-12-21-9-8-10-22(32)23(21)33)24(34)31(15-11-20(2)3)25(35)29-16-18-30(19-17-29)26(36)37-27(4,5)6/h8-10,20,32-33H,7,11-19H2,1-6H3
InChIKeyWMZBBXHBPVDZRG-UHFFFAOYSA-N
XLogP4.49
TPSA113.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.67
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[2-[[acetyl(propyl)amino]methyl]phenyl]piperazine-1-carboxylate
CID 142942011
tert-butyl N-[[3-[[2-(2-hydroxy-3-methoxyphenyl)ethyl-propylcarbamoyl]-(2-methylbutyl)carbamoyl]phenyl]methyl]carbamate
CID 91295422
tert-butyl 4-[2-(dipropylamino)-1-phenylethyl]piperazine-1-carboxylate
CID 58786483
tert-butyl 4-[[3-[ethyl(propyl)amino]-2-methylphenyl]methyl]piperazine-1-carboxylate
CID 123152303
tert-butyl 4-[2-[3-methylbutyl(methylsulfonyl)amino]phenyl]piperazine-1-carboxylate
CID 69411084
tert-butyl 4-hydroxy-4-[2-(3-methylbutanoyloxymethyl)phenyl]piperidine-1-carboxylate
CID 71849914
tert-butyl 4-[N'-[2-(3-hydroxyphenyl)ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111089933
tert-butyl (3aS,6aR)-5-[(2-chloro-3-hydroxyphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 138563026
tert-butyl 4-(3-hydroxy-2-methylphenyl)piperazine-1-carboxylate
CID 69243250
tert-butyl 4-[N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111099980
tert-butyl 4-[(2-bromophenyl)methylcarbamoyl]piperazine-1-carboxylate
CID 54156094
tert-butyl 4-[N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111099979

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-(2,3-dihydroxyphenyl)ethyl-propylcarbamoyl]-(3-methylbutyl)carbamoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-(2,3-dihydroxyphenyl)ethyl-propylcarbamoyl]-(3-methylbutyl)carbamoyl]piperazine-1-carboxylate (CID 90774252) is tert-butyl 4-[[2-(2,3-dihydroxyphenyl)ethyl-propylcarbamoyl]-(3-methylbutyl)carbamoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-(2,3-dihydroxyphenyl)ethyl-propylcarbamoyl]-(3-methylbutyl)carbamoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-(2,3-dihydroxyphenyl)ethyl-propylcarbamoyl]-(3-methylbutyl)carbamoyl]piperazine-1-carboxylate is CCCN(CCc1cccc(O)c1O)C(=O)N(CCC(C)C)C(=O)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[2-(2,3-dihydroxyphenyl)ethyl-propylcarbamoyl]-(3-methylbutyl)carbamoyl]piperazine-1-carboxylate?
The InChIKey is WMZBBXHBPVDZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N4O6/c1-7-13-28(14-12-21-9-8-10-22(32)23(21)33)24(34)31(15-11-20(2)3)25(35)29-16-18-30(19-17-29)26(36)37-27(4,5)6/h8-10,20,32-33H,7,11-19H2,1-6H3.
What are the key properties of tert-butyl 4-[[2-(2,3-dihydroxyphenyl)ethyl-propylcarbamoyl]-(3-methylbutyl)carbamoyl]piperazine-1-carboxylate?
tert-butyl 4-[[2-(2,3-dihydroxyphenyl)ethyl-propylcarbamoyl]-(3-methylbutyl)carbamoyl]piperazine-1-carboxylate has a molecular weight of 520.67 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-(2,3-dihydroxyphenyl)ethyl-propylcarbamoyl]-(3-methylbutyl)carbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 90774252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).