tert-butyl N-[2-[2,5-dicarbamoyl-3,6-diimino-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazin-1-yl]ethyl]carbamate

C20H36N8O6 — CID 90879069

IUPACtert-butyl N-[2-[2,5-dicarbamoyl-3,6-diimino-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazin-1-yl]ethyl]carbamate
SMILES[H]/N=C1/C(C(N)=O)N(CCNC(=O)OC(C)(C)C)/C(=N\[H])C(C(N)=O)N1CCNC(=O)OC(C)(C)C
InChIInChI=1S/C20H36N8O6/c1-19(2,3)33-17(31)25-7-9-27-11(15(23)29)14(22)28(12(13(27)21)16(24)30)10-8-26-18(32)34-20(4,5)6/h11-12,21-22H,7-10H2,1-6H3,(H2,23,29)(H2,24,30)(H,25,31)(H,26,32)/b21-13-,22-14-
InChIKeySNAKTTGWQXHQKT-JZTLMNBPSA-N
MW484.56 g/mol
LogP-0.68
Rot. Bonds8

About tert-butyl N-[2-[2,5-dicarbamoyl-3,6-diimino-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazin-1-yl]ethyl]carbamate

tert-butyl N-[2-[2,5-dicarbamoyl-3,6-diimino-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazin-1-yl]ethyl]carbamate (PubChem CID 90879069) has the molecular formula C20H36N8O6 and a molecular weight of 484.56 g/mol. Its IUPAC name is tert-butyl N-[2-[2,5-dicarbamoyl-3,6-diimino-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazin-1-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2,5-dicarbamoyl-3,6-diimino-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazin-1-yl]ethyl]carbamate
PubChem CID90879069
Molecular FormulaC20H36N8O6
Molecular Weight484.56 g/mol
Exact Mass484.28
IUPAC Nametert-butyl N-[2-[2,5-dicarbamoyl-3,6-diimino-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazin-1-yl]ethyl]carbamate
SMILES[H]/N=C1/C(C(N)=O)N(CCNC(=O)OC(C)(C)C)/C(=N\[H])C(C(N)=O)N1CCNC(=O)OC(C)(C)C
InChIInChI=1S/C20H36N8O6/c1-19(2,3)33-17(31)25-7-9-27-11(15(23)29)14(22)28(12(13(27)21)16(24)30)10-8-26-18(32)34-20(4,5)6/h11-12,21-22H,7-10H2,1-6H3,(H2,23,29)(H2,24,30)(H,25,31)(H,26,32)/b21-13-,22-14-
InChIKeySNAKTTGWQXHQKT-JZTLMNBPSA-N
XLogP-0.68
TPSA217.02 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.56
LogP ≤ 5-0.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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
1,4-Bis[1-formamido-1-[(2-methylpropan-2-yl)oxy]ethyl]-3,6-diiminopiperazine-2,5-dicarboxamide
CID 91015545
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-[2-[2,5-dicarbamoyl-3,6-bis(cyclohexylimino)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazin-1-yl]ethyl]carbamate
CID 91433955
tert-butyl N-[1-[3-imino-4-(3-methylbutanimidoyl)piperazin-1-yl]-1-oxobutan-2-yl]carbamate
CID 145223522

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2,5-dicarbamoyl-3,6-diimino-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazin-1-yl]ethyl]carbamate?
The IUPAC name of 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) is tert-butyl N-[2-[2,5-dicarbamoyl-3,6-diimino-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazin-1-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2,5-dicarbamoyl-3,6-diimino-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazin-1-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2,5-dicarbamoyl-3,6-diimino-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazin-1-yl]ethyl]carbamate is [H]/N=C1/C(C(N)=O)N(CCNC(=O)OC(C)(C)C)/C(=N\[H])C(C(N)=O)N1CCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[2,5-dicarbamoyl-3,6-diimino-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazin-1-yl]ethyl]carbamate?
The InChIKey is SNAKTTGWQXHQKT-JZTLMNBPSA-N. The full InChI is InChI=1S/C20H36N8O6/c1-19(2,3)33-17(31)25-7-9-27-11(15(23)29)14(22)28(12(13(27)21)16(24)30)10-8-26-18(32)34-20(4,5)6/h11-12,21-22H,7-10H2,1-6H3,(H2,23,29)(H2,24,30)(H,25,31)(H,26,32)/b21-13-,22-14-.
What are the key properties of tert-butyl N-[2-[2,5-dicarbamoyl-3,6-diimino-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazin-1-yl]ethyl]carbamate?
tert-butyl N-[2-[2,5-dicarbamoyl-3,6-diimino-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazin-1-yl]ethyl]carbamate has a molecular weight of 484.56 g/mol, XLogP of -0.68, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2,5-dicarbamoyl-3,6-diimino-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazin-1-yl]ethyl]carbamate is sourced from PubChem (CID 90879069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).