butane;tert-butyl 4-[4-amino-2-[(2-methoxy-2-oxoethyl)carbamoyl]-4-oxobutyl]piperazine-1-carboxylate;methyl hexanoate

C28H54N4O8 — CID 142400131

IUPACbutane;tert-butyl 4-[4-amino-2-[(2-methoxy-2-oxoethyl)carbamoyl]-4-oxobutyl]piperazine-1-carboxylate;methyl hexanoate
SMILESCCCC.CCCCCC(=O)OC.COC(=O)CNC(=O)C(CC(N)=O)CN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H30N4O6.C7H14O2.C4H10/c1-17(2,3)27-16(25)21-7-5-20(6-8-21)11-12(9-13(18)22)15(24)19-10-14(23)26-4;1-3-4-5-6-7(8)9-2;1-3-4-2/h12H,5-11H2,1-4H3,(H2,18,22)(H,19,24);3-6H2,1-2H3;3-4H2,1-2H3
InChIKeyFNVYMKLNBNOVMU-UHFFFAOYSA-N
MW574.76 g/mol
LogP2.87
Rot. Bonds12

About butane;tert-butyl 4-[4-amino-2-[(2-methoxy-2-oxoethyl)carbamoyl]-4-oxobutyl]piperazine-1-carboxylate;methyl hexanoate

butane;tert-butyl 4-[4-amino-2-[(2-methoxy-2-oxoethyl)carbamoyl]-4-oxobutyl]piperazine-1-carboxylate;methyl hexanoate (PubChem CID 142400131) has the molecular formula C28H54N4O8 and a molecular weight of 574.76 g/mol. Its IUPAC name is butane;tert-butyl 4-[4-amino-2-[(2-methoxy-2-oxoethyl)carbamoyl]-4-oxobutyl]piperazine-1-carboxylate;methyl hexanoate.

Molecular Properties

Compound Namebutane;tert-butyl 4-[4-amino-2-[(2-methoxy-2-oxoethyl)carbamoyl]-4-oxobutyl]piperazine-1-carboxylate;methyl hexanoate
PubChem CID142400131
Molecular FormulaC28H54N4O8
Molecular Weight574.76 g/mol
Exact Mass574.39
IUPAC Namebutane;tert-butyl 4-[4-amino-2-[(2-methoxy-2-oxoethyl)carbamoyl]-4-oxobutyl]piperazine-1-carboxylate;methyl hexanoate
SMILESCCCC.CCCCCC(=O)OC.COC(=O)CNC(=O)C(CC(N)=O)CN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H30N4O6.C7H14O2.C4H10/c1-17(2,3)27-16(25)21-7-5-20(6-8-21)11-12(9-13(18)22)15(24)19-10-14(23)26-4;1-3-4-5-6-7(8)9-2;1-3-4-2/h12H,5-11H2,1-4H3,(H2,18,22)(H,19,24);3-6H2,1-2H3;3-4H2,1-2H3
InChIKeyFNVYMKLNBNOVMU-UHFFFAOYSA-N
XLogP2.87
TPSA157.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.76
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butane;tert-butyl 4-[4-amino-2-[(2-methoxy-2-oxoethyl)carbamoyl]-4-oxobutyl]piperazine-1-carboxylate;methyl hexanoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[(2S)-3-methoxy-2-methyl-3-oxopropyl]piperazine-1-carboxylate
CID 25418682
tert-butyl 4-(3-ethoxy-2-methyl-3-oxopropyl)piperazine-1-carboxylate
CID 68759858
tert-butyl 4-(2-aminopropyl)piperazine-1-carboxylate
CID 53350324
tert-butyl 4-[2-(pentylamino)ethyl]piperazine-1-carboxylate
CID 103916751
tert-butyl 4-[(2S)-2-hydroxybutyl]piperazine-1-carboxylate
CID 124576249
tert-butyl 4-(hexylcarbamoyl)piperazine-1-carboxylate
CID 46743121
tert-butyl 4-(3-amino-2-methylpropyl)piperazine-1-carboxylate
CID 43251933
tert-butyl 4-ethylpiperazine-1-carboxylate
CID 21224793
tert-butyl 4-[2-(butylamino)ethyl]piperazine-1-carboxylate
CID 107243538
ethane;methyl hexanoate
CID 159004993
tert-butyl 4-(3-ethoxy-3-oxopropyl)piperazine-1-carboxylate
CID 23000690
tert-butyl 4-(2,3-diamino-3-oxopropyl)-1,4-diazepane-1-carboxylate
CID 114518384

Frequently Asked Questions

What is the IUPAC name of butane;tert-butyl 4-[4-amino-2-[(2-methoxy-2-oxoethyl)carbamoyl]-4-oxobutyl]piperazine-1-carboxylate;methyl hexanoate?
The IUPAC name of butane;tert-butyl 4-[4-amino-2-[(2-methoxy-2-oxoethyl)carbamoyl]-4-oxobutyl]piperazine-1-carboxylate;methyl hexanoate (CID 142400131) is butane;tert-butyl 4-[4-amino-2-[(2-methoxy-2-oxoethyl)carbamoyl]-4-oxobutyl]piperazine-1-carboxylate;methyl hexanoate.
What is the SMILES notation for butane;tert-butyl 4-[4-amino-2-[(2-methoxy-2-oxoethyl)carbamoyl]-4-oxobutyl]piperazine-1-carboxylate;methyl hexanoate?
The canonical SMILES for butane;tert-butyl 4-[4-amino-2-[(2-methoxy-2-oxoethyl)carbamoyl]-4-oxobutyl]piperazine-1-carboxylate;methyl hexanoate is CCCC.CCCCCC(=O)OC.COC(=O)CNC(=O)C(CC(N)=O)CN1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of butane;tert-butyl 4-[4-amino-2-[(2-methoxy-2-oxoethyl)carbamoyl]-4-oxobutyl]piperazine-1-carboxylate;methyl hexanoate?
The InChIKey is FNVYMKLNBNOVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O6.C7H14O2.C4H10/c1-17(2,3)27-16(25)21-7-5-20(6-8-21)11-12(9-13(18)22)15(24)19-10-14(23)26-4;1-3-4-5-6-7(8)9-2;1-3-4-2/h12H,5-11H2,1-4H3,(H2,18,22)(H,19,24);3-6H2,1-2H3;3-4H2,1-2H3.
What are the key properties of butane;tert-butyl 4-[4-amino-2-[(2-methoxy-2-oxoethyl)carbamoyl]-4-oxobutyl]piperazine-1-carboxylate;methyl hexanoate?
butane;tert-butyl 4-[4-amino-2-[(2-methoxy-2-oxoethyl)carbamoyl]-4-oxobutyl]piperazine-1-carboxylate;methyl hexanoate has a molecular weight of 574.76 g/mol, XLogP of 2.87, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butane;tert-butyl 4-[4-amino-2-[(2-methoxy-2-oxoethyl)carbamoyl]-4-oxobutyl]piperazine-1-carboxylate;methyl hexanoate is sourced from PubChem (CID 142400131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).