tert-butyl 4-[2-[[3-methyl-2-(phenylcarbamoylamino)butanoyl]amino]ethyl]piperazine-1-carboxylate

C23H37N5O4 — CID 56523059

IUPACtert-butyl 4-[2-[[3-methyl-2-(phenylcarbamoylamino)butanoyl]amino]ethyl]piperazine-1-carboxylate
SMILESCC(C)C(NC(=O)Nc1ccccc1)C(=O)NCCN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H37N5O4/c1-17(2)19(26-21(30)25-18-9-7-6-8-10-18)20(29)24-11-12-27-13-15-28(16-14-27)22(31)32-23(3,4)5/h6-10,17,19H,11-16H2,1-5H3,(H,24,29)(H2,25,26,30)
InChIKeyMARONIQSDGLIGK-UHFFFAOYSA-N
MW447.58 g/mol
LogP2.50
Rot. Bonds7

About tert-butyl 4-[2-[[3-methyl-2-(phenylcarbamoylamino)butanoyl]amino]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[[3-methyl-2-(phenylcarbamoylamino)butanoyl]amino]ethyl]piperazine-1-carboxylate (PubChem CID 56523059) has the molecular formula C23H37N5O4 and a molecular weight of 447.58 g/mol. Its IUPAC name is tert-butyl 4-[2-[[3-methyl-2-(phenylcarbamoylamino)butanoyl]amino]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[3-methyl-2-(phenylcarbamoylamino)butanoyl]amino]ethyl]piperazine-1-carboxylate
PubChem CID56523059
Molecular FormulaC23H37N5O4
Molecular Weight447.58 g/mol
Exact Mass447.28
IUPAC Nametert-butyl 4-[2-[[3-methyl-2-(phenylcarbamoylamino)butanoyl]amino]ethyl]piperazine-1-carboxylate
SMILESCC(C)C(NC(=O)Nc1ccccc1)C(=O)NCCN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H37N5O4/c1-17(2)19(26-21(30)25-18-9-7-6-8-10-18)20(29)24-11-12-27-13-15-28(16-14-27)22(31)32-23(3,4)5/h6-10,17,19H,11-16H2,1-5H3,(H,24,29)(H2,25,26,30)
InChIKeyMARONIQSDGLIGK-UHFFFAOYSA-N
XLogP2.50
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[2-[[3-methyl-2-(phenylcarbamoylamino)butanoyl]amino]ethyl]piperazine-1-carboxylate with MolForge

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Related Compounds

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 86925821
tert-butyl 4-(3-anilino-3-oxopropyl)piperazine-1-carboxylate
CID 52579913
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 60569215
tert-butyl 4-[2-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate
CID 110949968
tert-butyl 4-[2-[(3-methylsulfanylphenyl)carbamoylamino]ethyl]piperazine-1-carboxylate
CID 47053452
3-methyl-N-[3-(2-oxoazepan-1-yl)propyl]-2-(phenylcarbamoylamino)butanamide
CID 55340431
tert-butyl N-[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]carbamate
CID 14440793
tert-butyl 4-[3-[[amino(anilino)methylidene]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 110927390
tert-butyl 4-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 111136336
tert-butyl 4-[2-[(2,4-dichlorophenyl)carbamoylamino]ethyl]piperazine-1-carboxylate
CID 55832798
tert-butyl pyrrolidine-1-carboxylate;N-phenylacetamide
CID 162081451
tert-butyl 4-[3-[(4-oxo-4-phenylbutanoyl)amino]propyl]piperazine-1-carboxylate
CID 55866663

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[3-methyl-2-(phenylcarbamoylamino)butanoyl]amino]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[3-methyl-2-(phenylcarbamoylamino)butanoyl]amino]ethyl]piperazine-1-carboxylate (CID 56523059) is tert-butyl 4-[2-[[3-methyl-2-(phenylcarbamoylamino)butanoyl]amino]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[3-methyl-2-(phenylcarbamoylamino)butanoyl]amino]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[3-methyl-2-(phenylcarbamoylamino)butanoyl]amino]ethyl]piperazine-1-carboxylate is CC(C)C(NC(=O)Nc1ccccc1)C(=O)NCCN1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-[[3-methyl-2-(phenylcarbamoylamino)butanoyl]amino]ethyl]piperazine-1-carboxylate?
The InChIKey is MARONIQSDGLIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O4/c1-17(2)19(26-21(30)25-18-9-7-6-8-10-18)20(29)24-11-12-27-13-15-28(16-14-27)22(31)32-23(3,4)5/h6-10,17,19H,11-16H2,1-5H3,(H,24,29)(H2,25,26,30).
What are the key properties of tert-butyl 4-[2-[[3-methyl-2-(phenylcarbamoylamino)butanoyl]amino]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[[3-methyl-2-(phenylcarbamoylamino)butanoyl]amino]ethyl]piperazine-1-carboxylate has a molecular weight of 447.58 g/mol, XLogP of 2.50, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[3-methyl-2-(phenylcarbamoylamino)butanoyl]amino]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 56523059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).