tert-butyl N-[N-butanoyl-N'-[3-(1-tritylimidazol-4-yl)propyl]carbamimidoyl]carbamate

C35H41N5O3 — CID 42626179

IUPACtert-butyl N-[N-butanoyl-N'-[3-(1-tritylimidazol-4-yl)propyl]carbamimidoyl]carbamate
SMILESCCCC(=O)N/C(=N\CCCc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)OC(C)(C)C
InChIInChI=1S/C35H41N5O3/c1-5-16-31(41)38-32(39-33(42)43-34(2,3)4)36-24-15-23-30-25-40(26-37-30)35(27-17-9-6-10-18-27,28-19-11-7-12-20-28)29-21-13-8-14-22-29/h6-14,17-22,25-26H,5,15-16,23-24H2,1-4H3,(H2,36,38,39,41,42)
InChIKeyOZYUQZWJTNBRPY-UHFFFAOYSA-N
MW579.75 g/mol
LogP6.45
Rot. Bonds10

About tert-butyl N-[N-butanoyl-N'-[3-(1-tritylimidazol-4-yl)propyl]carbamimidoyl]carbamate

tert-butyl N-[N-butanoyl-N'-[3-(1-tritylimidazol-4-yl)propyl]carbamimidoyl]carbamate (PubChem CID 42626179) has the molecular formula C35H41N5O3 and a molecular weight of 579.75 g/mol. Its IUPAC name is tert-butyl N-[N-butanoyl-N'-[3-(1-tritylimidazol-4-yl)propyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N-butanoyl-N'-[3-(1-tritylimidazol-4-yl)propyl]carbamimidoyl]carbamate
PubChem CID42626179
Molecular FormulaC35H41N5O3
Molecular Weight579.75 g/mol
Exact Mass579.32
IUPAC Nametert-butyl N-[N-butanoyl-N'-[3-(1-tritylimidazol-4-yl)propyl]carbamimidoyl]carbamate
SMILESCCCC(=O)N/C(=N\CCCc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)OC(C)(C)C
InChIInChI=1S/C35H41N5O3/c1-5-16-31(41)38-32(39-33(42)43-34(2,3)4)36-24-15-23-30-25-40(26-37-30)35(27-17-9-6-10-18-27,28-19-11-7-12-20-28)29-21-13-8-14-22-29/h6-14,17-22,25-26H,5,15-16,23-24H2,1-4H3,(H2,36,38,39,41,42)
InChIKeyOZYUQZWJTNBRPY-UHFFFAOYSA-N
XLogP6.45
TPSA97.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.75
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N-butanoyl-N'-[3-(1-tritylimidazol-4-yl)propyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N-butanoyl-N'-[3-(1-tritylimidazol-4-yl)propyl]carbamimidoyl]carbamate (CID 42626179) is tert-butyl N-[N-butanoyl-N'-[3-(1-tritylimidazol-4-yl)propyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N-butanoyl-N'-[3-(1-tritylimidazol-4-yl)propyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N-butanoyl-N'-[3-(1-tritylimidazol-4-yl)propyl]carbamimidoyl]carbamate is CCCC(=O)N/C(=N\CCCc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[N-butanoyl-N'-[3-(1-tritylimidazol-4-yl)propyl]carbamimidoyl]carbamate?
The InChIKey is OZYUQZWJTNBRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N5O3/c1-5-16-31(41)38-32(39-33(42)43-34(2,3)4)36-24-15-23-30-25-40(26-37-30)35(27-17-9-6-10-18-27,28-19-11-7-12-20-28)29-21-13-8-14-22-29/h6-14,17-22,25-26H,5,15-16,23-24H2,1-4H3,(H2,36,38,39,41,42).
What are the key properties of tert-butyl N-[N-butanoyl-N'-[3-(1-tritylimidazol-4-yl)propyl]carbamimidoyl]carbamate?
tert-butyl N-[N-butanoyl-N'-[3-(1-tritylimidazol-4-yl)propyl]carbamimidoyl]carbamate has a molecular weight of 579.75 g/mol, XLogP of 6.45, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N-butanoyl-N'-[3-(1-tritylimidazol-4-yl)propyl]carbamimidoyl]carbamate is sourced from PubChem (CID 42626179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).