tert-butyl N-[2-[[3,6-diamino-5-(propylcarbamoyl)pyrazine-2-carbonyl]amino]ethyl]carbamate

C16H27N7O4 — CID 70923387

IUPACtert-butyl N-[2-[[3,6-diamino-5-(propylcarbamoyl)pyrazine-2-carbonyl]amino]ethyl]carbamate
SMILESCCCNC(=O)c1nc(N)c(C(=O)NCCNC(=O)OC(C)(C)C)nc1N
InChIInChI=1S/C16H27N7O4/c1-5-6-19-13(24)9-11(17)23-10(12(18)22-9)14(25)20-7-8-21-15(26)27-16(2,3)4/h5-8H2,1-4H3,(H2,17,23)(H2,18,22)(H,19,24)(H,20,25)(H,21,26)
InChIKeyXSDMFUOMDQSMPF-UHFFFAOYSA-N
MW381.44 g/mol
LogP0.04
Rot. Bonds7

About tert-butyl N-[2-[[3,6-diamino-5-(propylcarbamoyl)pyrazine-2-carbonyl]amino]ethyl]carbamate

tert-butyl N-[2-[[3,6-diamino-5-(propylcarbamoyl)pyrazine-2-carbonyl]amino]ethyl]carbamate (PubChem CID 70923387) has the molecular formula C16H27N7O4 and a molecular weight of 381.44 g/mol. Its IUPAC name is tert-butyl N-[2-[[3,6-diamino-5-(propylcarbamoyl)pyrazine-2-carbonyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[3,6-diamino-5-(propylcarbamoyl)pyrazine-2-carbonyl]amino]ethyl]carbamate
PubChem CID70923387
Molecular FormulaC16H27N7O4
Molecular Weight381.44 g/mol
Exact Mass381.21
IUPAC Nametert-butyl N-[2-[[3,6-diamino-5-(propylcarbamoyl)pyrazine-2-carbonyl]amino]ethyl]carbamate
SMILESCCCNC(=O)c1nc(N)c(C(=O)NCCNC(=O)OC(C)(C)C)nc1N
InChIInChI=1S/C16H27N7O4/c1-5-6-19-13(24)9-11(17)23-10(12(18)22-9)14(25)20-7-8-21-15(26)27-16(2,3)4/h5-8H2,1-4H3,(H2,17,23)(H2,18,22)(H,19,24)(H,20,25)(H,21,26)
InChIKeyXSDMFUOMDQSMPF-UHFFFAOYSA-N
XLogP0.04
TPSA174.35 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 50.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[[3-amino-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]pyrazine-2-carbonyl]amino]ethyl]carbamate
CID 141213739
tert-butyl N-[2-(propylamino)ethyl]carbamate
CID 14925149
tert-butyl N-[2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]carbamate
CID 112688730
tert-butyl N-[2-[(4-amino-3-ethyl-1-methylpyrazole-5-carbonyl)amino]ethyl]carbamate
CID 104932662
tert-butyl N-[2-[[1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]carbamate
CID 112688734
tert-butyl N-[2-(butanoylamino)ethyl]carbamate
CID 88931890
tert-butyl N-[2-[[3,6-bis(cyclohexylamino)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]pyrazine-2-carbonyl]amino]ethyl]carbamate
CID 59146546
tert-butyl N-(2-hydrazinylethyl)carbamate;hydrochloride
CID 146082291
tert-butyl N-butylcarbamate;methane
CID 153346289
tert-butyl N-[2-[[2-amino-5-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]ethyl]carbamate
CID 54433492
tert-butyl N-[4-(propylamino)butyl]carbamate
CID 86071285
tert-butyl N-ethylcarbamate;hydroxylamine
CID 21286916

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[3,6-diamino-5-(propylcarbamoyl)pyrazine-2-carbonyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[3,6-diamino-5-(propylcarbamoyl)pyrazine-2-carbonyl]amino]ethyl]carbamate (CID 70923387) is tert-butyl N-[2-[[3,6-diamino-5-(propylcarbamoyl)pyrazine-2-carbonyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[3,6-diamino-5-(propylcarbamoyl)pyrazine-2-carbonyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[3,6-diamino-5-(propylcarbamoyl)pyrazine-2-carbonyl]amino]ethyl]carbamate is CCCNC(=O)c1nc(N)c(C(=O)NCCNC(=O)OC(C)(C)C)nc1N.
What is the InChIKey of tert-butyl N-[2-[[3,6-diamino-5-(propylcarbamoyl)pyrazine-2-carbonyl]amino]ethyl]carbamate?
The InChIKey is XSDMFUOMDQSMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N7O4/c1-5-6-19-13(24)9-11(17)23-10(12(18)22-9)14(25)20-7-8-21-15(26)27-16(2,3)4/h5-8H2,1-4H3,(H2,17,23)(H2,18,22)(H,19,24)(H,20,25)(H,21,26).
What are the key properties of tert-butyl N-[2-[[3,6-diamino-5-(propylcarbamoyl)pyrazine-2-carbonyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[3,6-diamino-5-(propylcarbamoyl)pyrazine-2-carbonyl]amino]ethyl]carbamate has a molecular weight of 381.44 g/mol, XLogP of 0.04, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[3,6-diamino-5-(propylcarbamoyl)pyrazine-2-carbonyl]amino]ethyl]carbamate is sourced from PubChem (CID 70923387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).