tert-butyl N-[2-[[2-[[2-(2-aminoethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate

C13H25N5O5 — CID 90385977

IUPACtert-butyl N-[2-[[2-[[2-(2-aminoethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)NCC(=O)NCC(=O)NCCN
InChIInChI=1S/C13H25N5O5/c1-13(2,3)23-12(22)18-8-11(21)17-7-10(20)16-6-9(19)15-5-4-14/h4-8,14H2,1-3H3,(H,15,19)(H,16,20)(H,17,21)(H,18,22)
InChIKeyQMSBTEUERUQPHK-UHFFFAOYSA-N
MW331.37 g/mol
LogP-2.18
Rot. Bonds8

About tert-butyl N-[2-[[2-[[2-(2-aminoethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[2-[[2-(2-aminoethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate (PubChem CID 90385977) has the molecular formula C13H25N5O5 and a molecular weight of 331.37 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-[[2-(2-aminoethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-[[2-(2-aminoethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
PubChem CID90385977
Molecular FormulaC13H25N5O5
Molecular Weight331.37 g/mol
Exact Mass331.19
IUPAC Nametert-butyl N-[2-[[2-[[2-(2-aminoethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)NCC(=O)NCC(=O)NCCN
InChIInChI=1S/C13H25N5O5/c1-13(2,3)23-12(22)18-8-11(21)17-7-10(20)16-6-9(19)15-5-4-14/h4-8,14H2,1-3H3,(H,15,19)(H,16,20)(H,17,21)(H,18,22)
InChIKeyQMSBTEUERUQPHK-UHFFFAOYSA-N
XLogP-2.18
TPSA151.65 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 5-2.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-[[2-(2-aminoethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-[[2-(2-aminoethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate (CID 90385977) is tert-butyl N-[2-[[2-[[2-(2-aminoethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-[[2-(2-aminoethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-[[2-(2-aminoethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)NCC(=O)NCC(=O)NCCN.
What is the InChIKey of tert-butyl N-[2-[[2-[[2-(2-aminoethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate?
The InChIKey is QMSBTEUERUQPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N5O5/c1-13(2,3)23-12(22)18-8-11(21)17-7-10(20)16-6-9(19)15-5-4-14/h4-8,14H2,1-3H3,(H,15,19)(H,16,20)(H,17,21)(H,18,22).
What are the key properties of tert-butyl N-[2-[[2-[[2-(2-aminoethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[2-[[2-(2-aminoethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate has a molecular weight of 331.37 g/mol, XLogP of -2.18, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-[[2-(2-aminoethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 90385977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).