tert-butyl N-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethyl]carbamate

C17H36N6O4 — CID 11234632

IUPACtert-butyl N-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCN
InChIInChI=1S/C17H36N6O4/c1-17(2,3)27-16(26)22-10-13-23(11-4-14(24)20-8-6-18)12-5-15(25)21-9-7-19/h4-13,18-19H2,1-3H3,(H,20,24)(H,21,25)(H,22,26)
InChIKeySSURCBKLMBDXDL-UHFFFAOYSA-N
MW388.51 g/mol
LogP-1.26
Rot. Bonds13

About tert-butyl N-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethyl]carbamate

tert-butyl N-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethyl]carbamate (PubChem CID 11234632) has the molecular formula C17H36N6O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is tert-butyl N-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethyl]carbamate
PubChem CID11234632
Molecular FormulaC17H36N6O4
Molecular Weight388.51 g/mol
Exact Mass388.28
IUPAC Nametert-butyl N-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCN
InChIInChI=1S/C17H36N6O4/c1-17(2,3)27-16(26)22-10-13-23(11-4-14(24)20-8-6-18)12-5-15(25)21-9-7-19/h4-13,18-19H2,1-3H3,(H,20,24)(H,21,25)(H,22,26)
InChIKeySSURCBKLMBDXDL-UHFFFAOYSA-N
XLogP-1.26
TPSA151.81 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 5-1.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethyl]carbamate (CID 11234632) is tert-butyl N-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCN.
What is the InChIKey of tert-butyl N-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethyl]carbamate?
The InChIKey is SSURCBKLMBDXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N6O4/c1-17(2,3)27-16(26)22-10-13-23(11-4-14(24)20-8-6-18)12-5-15(25)21-9-7-19/h4-13,18-19H2,1-3H3,(H,20,24)(H,21,25)(H,22,26).
What are the key properties of tert-butyl N-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethyl]carbamate?
tert-butyl N-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethyl]carbamate has a molecular weight of 388.51 g/mol, XLogP of -1.26, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethyl]carbamate is sourced from PubChem (CID 11234632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).