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

C32H56N8O6 — CID 91433955

IUPACtert-butyl N-[2-[2,5-dicarbamoyl-3,6-bis(cyclohexylimino)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazin-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN1/C(=N\C2CCCCC2)C(C(N)=O)N(CCNC(=O)OC(C)(C)C)/C(=N\C2CCCCC2)C1C(N)=O
InChIInChI=1S/C32H56N8O6/c1-31(2,3)45-29(43)35-17-19-39-23(25(33)41)28(38-22-15-11-8-12-16-22)40(20-18-36-30(44)46-32(4,5)6)24(26(34)42)27(39)37-21-13-9-7-10-14-21/h21-24H,7-20H2,1-6H3,(H2,33,41)(H2,34,42)(H,35,43)(H,36,44)/b37-27-,38-28-
InChIKeyOVIZVBHLGXOGEH-KJLMGFARSA-N
MW648.85 g/mol
LogP2.82
Rot. Bonds10

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

tert-butyl N-[2-[2,5-dicarbamoyl-3,6-bis(cyclohexylimino)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazin-1-yl]ethyl]carbamate (PubChem CID 91433955) has the molecular formula C32H56N8O6 and a molecular weight of 648.85 g/mol. Its IUPAC name is tert-butyl N-[2-[2,5-dicarbamoyl-3,6-bis(cyclohexylimino)-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-bis(cyclohexylimino)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazin-1-yl]ethyl]carbamate
PubChem CID91433955
Molecular FormulaC32H56N8O6
Molecular Weight648.85 g/mol
Exact Mass648.43
IUPAC Nametert-butyl N-[2-[2,5-dicarbamoyl-3,6-bis(cyclohexylimino)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazin-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN1/C(=N\C2CCCCC2)C(C(N)=O)N(CCNC(=O)OC(C)(C)C)/C(=N\C2CCCCC2)C1C(N)=O
InChIInChI=1S/C32H56N8O6/c1-31(2,3)45-29(43)35-17-19-39-23(25(33)41)28(38-22-15-11-8-12-16-22)40(20-18-36-30(44)46-32(4,5)6)24(26(34)42)27(39)37-21-13-9-7-10-14-21/h21-24H,7-20H2,1-6H3,(H2,33,41)(H2,34,42)(H,35,43)(H,36,44)/b37-27-,38-28-
InChIKeyOVIZVBHLGXOGEH-KJLMGFARSA-N
XLogP2.82
TPSA194.04 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.85
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(1,3,7-trimethyl-2,6-dioxo-4,5-dihydropurin-8-yl)pentyl]carbamate
CID 134849543
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2,5-dicarbamoyl-3,6-bis(cyclohexylimino)-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-bis(cyclohexylimino)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazin-1-yl]ethyl]carbamate (CID 91433955) is tert-butyl N-[2-[2,5-dicarbamoyl-3,6-bis(cyclohexylimino)-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-bis(cyclohexylimino)-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-bis(cyclohexylimino)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazin-1-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCN1/C(=N\C2CCCCC2)C(C(N)=O)N(CCNC(=O)OC(C)(C)C)/C(=N\C2CCCCC2)C1C(N)=O.
What is the InChIKey of tert-butyl N-[2-[2,5-dicarbamoyl-3,6-bis(cyclohexylimino)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazin-1-yl]ethyl]carbamate?
The InChIKey is OVIZVBHLGXOGEH-KJLMGFARSA-N. The full InChI is InChI=1S/C32H56N8O6/c1-31(2,3)45-29(43)35-17-19-39-23(25(33)41)28(38-22-15-11-8-12-16-22)40(20-18-36-30(44)46-32(4,5)6)24(26(34)42)27(39)37-21-13-9-7-10-14-21/h21-24H,7-20H2,1-6H3,(H2,33,41)(H2,34,42)(H,35,43)(H,36,44)/b37-27-,38-28-.
What are the key properties of tert-butyl N-[2-[2,5-dicarbamoyl-3,6-bis(cyclohexylimino)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazin-1-yl]ethyl]carbamate?
tert-butyl N-[2-[2,5-dicarbamoyl-3,6-bis(cyclohexylimino)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazin-1-yl]ethyl]carbamate has a molecular weight of 648.85 g/mol, XLogP of 2.82, 10 rotatable bonds, 4 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-bis(cyclohexylimino)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazin-1-yl]ethyl]carbamate is sourced from PubChem (CID 91433955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).