tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)phenyl]ethyl]carbamimidoyl]carbamate

C34H41N3O5 — CID 67719049

IUPACtert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)phenyl]ethyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=NCCc1ccc(OC2c3ccccc3CCc3ccccc32)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C34H41N3O5/c1-33(2,3)41-31(38)36-30(37-32(39)42-34(4,5)6)35-22-21-23-15-19-26(20-16-23)40-29-27-13-9-7-11-24(27)17-18-25-12-8-10-14-28(25)29/h7-16,19-20,29H,17-18,21-22H2,1-6H3,(H2,35,36,37,38,39)
InChIKeyVAZIUQNZEQBFKD-UHFFFAOYSA-N
MW571.72 g/mol
LogP6.90
Rot. Bonds5

About tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)phenyl]ethyl]carbamimidoyl]carbamate

tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)phenyl]ethyl]carbamimidoyl]carbamate (PubChem CID 67719049) has the molecular formula C34H41N3O5 and a molecular weight of 571.72 g/mol. Its IUPAC name is tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)phenyl]ethyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)phenyl]ethyl]carbamimidoyl]carbamate
PubChem CID67719049
Molecular FormulaC34H41N3O5
Molecular Weight571.72 g/mol
Exact Mass571.30
IUPAC Nametert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)phenyl]ethyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=NCCc1ccc(OC2c3ccccc3CCc3ccccc32)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C34H41N3O5/c1-33(2,3)41-31(38)36-30(37-32(39)42-34(4,5)6)35-22-21-23-15-19-26(20-16-23)40-29-27-13-9-7-11-24(27)17-18-25-12-8-10-14-28(25)29/h7-16,19-20,29H,17-18,21-22H2,1-6H3,(H2,35,36,37,38,39)
InChIKeyVAZIUQNZEQBFKD-UHFFFAOYSA-N
XLogP6.90
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.72
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)phenyl]ethyl]carbamimidoyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)phenyl]ethyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)phenyl]ethyl]carbamimidoyl]carbamate (CID 67719049) is tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)phenyl]ethyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)phenyl]ethyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)phenyl]ethyl]carbamimidoyl]carbamate is CC(C)(C)OC(=O)NC(=NCCc1ccc(OC2c3ccccc3CCc3ccccc32)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)phenyl]ethyl]carbamimidoyl]carbamate?
The InChIKey is VAZIUQNZEQBFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N3O5/c1-33(2,3)41-31(38)36-30(37-32(39)42-34(4,5)6)35-22-21-23-15-19-26(20-16-23)40-29-27-13-9-7-11-24(27)17-18-25-12-8-10-14-28(25)29/h7-16,19-20,29H,17-18,21-22H2,1-6H3,(H2,35,36,37,38,39).
What are the key properties of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)phenyl]ethyl]carbamimidoyl]carbamate?
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)phenyl]ethyl]carbamimidoyl]carbamate has a molecular weight of 571.72 g/mol, XLogP of 6.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)phenyl]ethyl]carbamimidoyl]carbamate is sourced from PubChem (CID 67719049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).