tert-butyl N-[1-[3-imino-4-(3-methylbutanimidoyl)piperazin-1-yl]-1-oxobutan-2-yl]carbamate

C18H33N5O3 — CID 145223522

IUPACtert-butyl N-[1-[3-imino-4-(3-methylbutanimidoyl)piperazin-1-yl]-1-oxobutan-2-yl]carbamate
SMILES[H]/N=C(\CC(C)C)N1CCN(C(=O)C(CC)NC(=O)OC(C)(C)C)C/C1=N\[H]
InChIInChI=1S/C18H33N5O3/c1-7-13(21-17(25)26-18(4,5)6)16(24)22-8-9-23(15(20)11-22)14(19)10-12(2)3/h12-13,19-20H,7-11H2,1-6H3,(H,21,25)/b19-14+,20-15+
InChIKeyRGFIXFIPWHVMIT-PXXPDPNMSA-N
MW367.49 g/mol
LogP2.43
Rot. Bonds5

About tert-butyl N-[1-[3-imino-4-(3-methylbutanimidoyl)piperazin-1-yl]-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[3-imino-4-(3-methylbutanimidoyl)piperazin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 145223522) has the molecular formula C18H33N5O3 and a molecular weight of 367.49 g/mol. Its IUPAC name is tert-butyl N-[1-[3-imino-4-(3-methylbutanimidoyl)piperazin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-imino-4-(3-methylbutanimidoyl)piperazin-1-yl]-1-oxobutan-2-yl]carbamate
PubChem CID145223522
Molecular FormulaC18H33N5O3
Molecular Weight367.49 g/mol
Exact Mass367.26
IUPAC Nametert-butyl N-[1-[3-imino-4-(3-methylbutanimidoyl)piperazin-1-yl]-1-oxobutan-2-yl]carbamate
SMILES[H]/N=C(\CC(C)C)N1CCN(C(=O)C(CC)NC(=O)OC(C)(C)C)C/C1=N\[H]
InChIInChI=1S/C18H33N5O3/c1-7-13(21-17(25)26-18(4,5)6)16(24)22-8-9-23(15(20)11-22)14(19)10-12(2)3/h12-13,19-20H,7-11H2,1-6H3,(H,21,25)/b19-14+,20-15+
InChIKeyRGFIXFIPWHVMIT-PXXPDPNMSA-N
XLogP2.43
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S)-3-carbamimidoyl-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperazine-1-carboxylate
CID 89010686
tert-butyl N-[2-[2,5-dicarbamoyl-3,6-diimino-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazin-1-yl]ethyl]carbamate
CID 90879069
tert-butyl N-[2-[2,5-dicarbamoyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,6-bis(propylimino)piperazin-1-yl]ethyl]carbamate
CID 91419927
tert-butyl N-[(2S)-1-(cyclopropanecarboximidoylamino)-1-oxopropan-2-yl]carbamate
CID 176413997
tert-butyl 6-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398327
tert-butyl 6-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 106345947

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-imino-4-(3-methylbutanimidoyl)piperazin-1-yl]-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-imino-4-(3-methylbutanimidoyl)piperazin-1-yl]-1-oxobutan-2-yl]carbamate (CID 145223522) is tert-butyl N-[1-[3-imino-4-(3-methylbutanimidoyl)piperazin-1-yl]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-imino-4-(3-methylbutanimidoyl)piperazin-1-yl]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-imino-4-(3-methylbutanimidoyl)piperazin-1-yl]-1-oxobutan-2-yl]carbamate is [H]/N=C(\CC(C)C)N1CCN(C(=O)C(CC)NC(=O)OC(C)(C)C)C/C1=N\[H].
What is the InChIKey of tert-butyl N-[1-[3-imino-4-(3-methylbutanimidoyl)piperazin-1-yl]-1-oxobutan-2-yl]carbamate?
The InChIKey is RGFIXFIPWHVMIT-PXXPDPNMSA-N. The full InChI is InChI=1S/C18H33N5O3/c1-7-13(21-17(25)26-18(4,5)6)16(24)22-8-9-23(15(20)11-22)14(19)10-12(2)3/h12-13,19-20H,7-11H2,1-6H3,(H,21,25)/b19-14+,20-15+.
What are the key properties of tert-butyl N-[1-[3-imino-4-(3-methylbutanimidoyl)piperazin-1-yl]-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[3-imino-4-(3-methylbutanimidoyl)piperazin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 367.49 g/mol, XLogP of 2.43, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-imino-4-(3-methylbutanimidoyl)piperazin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 145223522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).