tert-butyl N-[2-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propyl]amino]-2-oxoethyl]carbamate

C26H32N2O3 — CID 59853920

IUPACtert-butyl N-[2-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propyl]amino]-2-oxoethyl]carbamate
SMILESCN(CCCC1c2ccccc2C=Cc2ccccc21)C(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C26H32N2O3/c1-26(2,3)31-25(30)27-18-24(29)28(4)17-9-14-23-21-12-7-5-10-19(21)15-16-20-11-6-8-13-22(20)23/h5-8,10-13,15-16,23H,9,14,17-18H2,1-4H3,(H,27,30)
InChIKeyMOGZNZKCJADPEY-UHFFFAOYSA-N
MW420.55 g/mol
LogP5.07
Rot. Bonds6

About tert-butyl N-[2-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propyl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propyl]amino]-2-oxoethyl]carbamate (PubChem CID 59853920) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is tert-butyl N-[2-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propyl]amino]-2-oxoethyl]carbamate
PubChem CID59853920
Molecular FormulaC26H32N2O3
Molecular Weight420.55 g/mol
Exact Mass420.24
IUPAC Nametert-butyl N-[2-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propyl]amino]-2-oxoethyl]carbamate
SMILESCN(CCCC1c2ccccc2C=Cc2ccccc21)C(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C26H32N2O3/c1-26(2,3)31-25(30)27-18-24(29)28(4)17-9-14-23-21-12-7-5-10-19(21)15-16-20-11-6-8-13-22(20)23/h5-8,10-13,15-16,23H,9,14,17-18H2,1-4H3,(H,27,30)
InChIKeyMOGZNZKCJADPEY-UHFFFAOYSA-N
XLogP5.07
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.55
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propyl]amino]-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propyl]amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propyl]amino]-2-oxoethyl]carbamate (CID 59853920) is tert-butyl N-[2-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propyl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propyl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propyl]amino]-2-oxoethyl]carbamate is CN(CCCC1c2ccccc2C=Cc2ccccc21)C(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propyl]amino]-2-oxoethyl]carbamate?
The InChIKey is MOGZNZKCJADPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O3/c1-26(2,3)31-25(30)27-18-24(29)28(4)17-9-14-23-21-12-7-5-10-19(21)15-16-20-11-6-8-13-22(20)23/h5-8,10-13,15-16,23H,9,14,17-18H2,1-4H3,(H,27,30).
What are the key properties of tert-butyl N-[2-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propyl]amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propyl]amino]-2-oxoethyl]carbamate has a molecular weight of 420.55 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 59853920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).