benzyl N-[6-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-6-oxohexyl]carbamate

C24H39N3O5 — CID 6733048

IUPACbenzyl N-[6-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-6-oxohexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCNC(=O)CCCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C24H39N3O5/c1-24(2,3)32-23(30)27-18-12-6-11-16-25-21(28)15-9-5-10-17-26-22(29)31-19-20-13-7-4-8-14-20/h4,7-8,13-14H,5-6,9-12,15-19H2,1-3H3,(H,25,28)(H,26,29)(H,27,30)
InChIKeyHYUNWTFFNRYNIT-UHFFFAOYSA-N
MW449.59 g/mol
LogP4.28
Rot. Bonds14

About benzyl N-[6-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-6-oxohexyl]carbamate

benzyl N-[6-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-6-oxohexyl]carbamate (PubChem CID 6733048) has the molecular formula C24H39N3O5 and a molecular weight of 449.59 g/mol. Its IUPAC name is benzyl N-[6-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-6-oxohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[6-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-6-oxohexyl]carbamate
PubChem CID6733048
Molecular FormulaC24H39N3O5
Molecular Weight449.59 g/mol
Exact Mass449.29
IUPAC Namebenzyl N-[6-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-6-oxohexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCNC(=O)CCCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C24H39N3O5/c1-24(2,3)32-23(30)27-18-12-6-11-16-25-21(28)15-9-5-10-17-26-22(29)31-19-20-13-7-4-8-14-20/h4,7-8,13-14H,5-6,9-12,15-19H2,1-3H3,(H,25,28)(H,26,29)(H,27,30)
InChIKeyHYUNWTFFNRYNIT-UHFFFAOYSA-N
XLogP4.28
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.59
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[6-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-6-oxohexyl]carbamate?
The IUPAC name of benzyl N-[6-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-6-oxohexyl]carbamate (CID 6733048) is benzyl N-[6-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-6-oxohexyl]carbamate.
What is the SMILES notation for benzyl N-[6-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-6-oxohexyl]carbamate?
The canonical SMILES for benzyl N-[6-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-6-oxohexyl]carbamate is CC(C)(C)OC(=O)NCCCCCNC(=O)CCCCCNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[6-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-6-oxohexyl]carbamate?
The InChIKey is HYUNWTFFNRYNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3O5/c1-24(2,3)32-23(30)27-18-12-6-11-16-25-21(28)15-9-5-10-17-26-22(29)31-19-20-13-7-4-8-14-20/h4,7-8,13-14H,5-6,9-12,15-19H2,1-3H3,(H,25,28)(H,26,29)(H,27,30).
What are the key properties of benzyl N-[6-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-6-oxohexyl]carbamate?
benzyl N-[6-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-6-oxohexyl]carbamate has a molecular weight of 449.59 g/mol, XLogP of 4.28, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[6-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-6-oxohexyl]carbamate is sourced from PubChem (CID 6733048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).