tert-butyl N-phenylmethoxy-N-[5-(phenylmethoxycarbonylamino)pentyl]carbamate

C25H34N2O5 — CID 16654926

IUPACtert-butyl N-phenylmethoxy-N-[5-(phenylmethoxycarbonylamino)pentyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCCCNC(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C25H34N2O5/c1-25(2,3)32-24(29)27(31-20-22-15-9-5-10-16-22)18-12-6-11-17-26-23(28)30-19-21-13-7-4-8-14-21/h4-5,7-10,13-16H,6,11-12,17-20H2,1-3H3,(H,26,28)
InChIKeyXINXYLRYNXBVOI-UHFFFAOYSA-N
MW442.56 g/mol
LogP5.45
Rot. Bonds11

About tert-butyl N-phenylmethoxy-N-[5-(phenylmethoxycarbonylamino)pentyl]carbamate

tert-butyl N-phenylmethoxy-N-[5-(phenylmethoxycarbonylamino)pentyl]carbamate (PubChem CID 16654926) has the molecular formula C25H34N2O5 and a molecular weight of 442.56 g/mol. Its IUPAC name is tert-butyl N-phenylmethoxy-N-[5-(phenylmethoxycarbonylamino)pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-phenylmethoxy-N-[5-(phenylmethoxycarbonylamino)pentyl]carbamate
PubChem CID16654926
Molecular FormulaC25H34N2O5
Molecular Weight442.56 g/mol
Exact Mass442.25
IUPAC Nametert-butyl N-phenylmethoxy-N-[5-(phenylmethoxycarbonylamino)pentyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCCCNC(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C25H34N2O5/c1-25(2,3)32-24(29)27(31-20-22-15-9-5-10-16-22)18-12-6-11-17-26-23(28)30-19-21-13-7-4-8-14-21/h4-5,7-10,13-16H,6,11-12,17-20H2,1-3H3,(H,26,28)
InChIKeyXINXYLRYNXBVOI-UHFFFAOYSA-N
XLogP5.45
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-phenylmethoxy-N-[5-(phenylmethoxycarbonylamino)pentyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-phenylmethoxy-N-[5-(phenylmethoxycarbonylamino)pentyl]carbamate?
The IUPAC name of tert-butyl N-phenylmethoxy-N-[5-(phenylmethoxycarbonylamino)pentyl]carbamate (CID 16654926) is tert-butyl N-phenylmethoxy-N-[5-(phenylmethoxycarbonylamino)pentyl]carbamate.
What is the SMILES notation for tert-butyl N-phenylmethoxy-N-[5-(phenylmethoxycarbonylamino)pentyl]carbamate?
The canonical SMILES for tert-butyl N-phenylmethoxy-N-[5-(phenylmethoxycarbonylamino)pentyl]carbamate is CC(C)(C)OC(=O)N(CCCCCNC(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of tert-butyl N-phenylmethoxy-N-[5-(phenylmethoxycarbonylamino)pentyl]carbamate?
The InChIKey is XINXYLRYNXBVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O5/c1-25(2,3)32-24(29)27(31-20-22-15-9-5-10-16-22)18-12-6-11-17-26-23(28)30-19-21-13-7-4-8-14-21/h4-5,7-10,13-16H,6,11-12,17-20H2,1-3H3,(H,26,28).
What are the key properties of tert-butyl N-phenylmethoxy-N-[5-(phenylmethoxycarbonylamino)pentyl]carbamate?
tert-butyl N-phenylmethoxy-N-[5-(phenylmethoxycarbonylamino)pentyl]carbamate has a molecular weight of 442.56 g/mol, XLogP of 5.45, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-phenylmethoxy-N-[5-(phenylmethoxycarbonylamino)pentyl]carbamate is sourced from PubChem (CID 16654926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).