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

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

tert-butyl N-[2-[2,5-dicarbamoyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,6-bis(propylimino)piperazin-1-yl]ethyl]carbamate (PubChem CID 91419927) has the molecular formula C26H48N8O6 and a molecular weight of 568.72 g/mol. Its IUPAC name is tert-butyl N-[2-[2,5-dicarbamoyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,6-bis(propylimino)piperazin-1-yl]ethyl]carbamate.

Molecular Properties

Compound Name	tert-butyl N-[2-[2,5-dicarbamoyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,6-bis(propylimino)piperazin-1-yl]ethyl]carbamate
PubChem CID	91419927
Molecular Formula	C26H48N8O6
Molecular Weight	568.72 g/mol
Exact Mass	568.37
IUPAC Name	tert-butyl N-[2-[2,5-dicarbamoyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,6-bis(propylimino)piperazin-1-yl]ethyl]carbamate
SMILES	CCC/N=C1/C(C(N)=O)N(CCNC(=O)OC(C)(C)C)/C(=N\CCC)C(C(N)=O)N1CCNC(=O)OC(C)(C)C
InChI	InChI=1S/C26H48N8O6/c1-9-11-29-21-17(19(27)35)34(16-14-32-24(38)40-26(6,7)8)22(30-12-10-2)18(20(28)36)33(21)15-13-31-23(37)39-25(3,4)5/h17-18H,9-16H2,1-8H3,(H2,27,35)(H2,28,36)(H,31,37)(H,32,38)/b29-21-,30-22-
InChIKey	ZAPKIXAKDAFXLD-DHQAUHHZSA-N
XLogP	0.98
TPSA	194.04 Å²
H-Bond Donors	4
H-Bond Acceptors	8
Rotatable Bonds	12
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.72
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2,5-dicarbamoyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,6-bis(propylimino)piperazin-1-yl]ethyl]carbamate?

The IUPAC name of 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) is tert-butyl N-[2-[2,5-dicarbamoyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,6-bis(propylimino)piperazin-1-yl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2,5-dicarbamoyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,6-bis(propylimino)piperazin-1-yl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2,5-dicarbamoyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,6-bis(propylimino)piperazin-1-yl]ethyl]carbamate is CCC/N=C1/C(C(N)=O)N(CCNC(=O)OC(C)(C)C)/C(=N\CCC)C(C(N)=O)N1CCNC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[2-[2,5-dicarbamoyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,6-bis(propylimino)piperazin-1-yl]ethyl]carbamate?

The InChIKey is ZAPKIXAKDAFXLD-DHQAUHHZSA-N. The full InChI is InChI=1S/C26H48N8O6/c1-9-11-29-21-17(19(27)35)34(16-14-32-24(38)40-26(6,7)8)22(30-12-10-2)18(20(28)36)33(21)15-13-31-23(37)39-25(3,4)5/h17-18H,9-16H2,1-8H3,(H2,27,35)(H2,28,36)(H,31,37)(H,32,38)/b29-21-,30-22-.

What are the key properties of tert-butyl N-[2-[2,5-dicarbamoyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,6-bis(propylimino)piperazin-1-yl]ethyl]carbamate?

tert-butyl N-[2-[2,5-dicarbamoyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,6-bis(propylimino)piperazin-1-yl]ethyl]carbamate has a molecular weight of 568.72 g/mol, XLogP of 0.98, 12 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-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,6-bis(propylimino)piperazin-1-yl]ethyl]carbamate is sourced from PubChem (CID 91419927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).