tert-butyl N-[1-(3-aminooxiran-2-yl)-5-(cyclohexa-2,4-dien-1-ylmethoxycarbonylamino)pentyl]carbamate

C20H33N3O5 — CID 163857683

IUPACtert-butyl N-[1-(3-aminooxiran-2-yl)-5-(cyclohexa-2,4-dien-1-ylmethoxycarbonylamino)pentyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCCCNC(=O)OCC1C=CC=CC1)C1OC1N
InChIInChI=1S/C20H33N3O5/c1-20(2,3)28-19(25)23-15(16-17(21)27-16)11-7-8-12-22-18(24)26-13-14-9-5-4-6-10-14/h4-6,9,14-17H,7-8,10-13,21H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyOZSYMAURDITJLN-UHFFFAOYSA-N
MW395.50 g/mol
LogP2.59
Rot. Bonds9

About tert-butyl N-[1-(3-aminooxiran-2-yl)-5-(cyclohexa-2,4-dien-1-ylmethoxycarbonylamino)pentyl]carbamate

tert-butyl N-[1-(3-aminooxiran-2-yl)-5-(cyclohexa-2,4-dien-1-ylmethoxycarbonylamino)pentyl]carbamate (PubChem CID 163857683) has the molecular formula C20H33N3O5 and a molecular weight of 395.50 g/mol. Its IUPAC name is tert-butyl N-[1-(3-aminooxiran-2-yl)-5-(cyclohexa-2,4-dien-1-ylmethoxycarbonylamino)pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3-aminooxiran-2-yl)-5-(cyclohexa-2,4-dien-1-ylmethoxycarbonylamino)pentyl]carbamate
PubChem CID163857683
Molecular FormulaC20H33N3O5
Molecular Weight395.50 g/mol
Exact Mass395.24
IUPAC Nametert-butyl N-[1-(3-aminooxiran-2-yl)-5-(cyclohexa-2,4-dien-1-ylmethoxycarbonylamino)pentyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCCCNC(=O)OCC1C=CC=CC1)C1OC1N
InChIInChI=1S/C20H33N3O5/c1-20(2,3)28-19(25)23-15(16-17(21)27-16)11-7-8-12-22-18(24)26-13-14-9-5-4-6-10-14/h4-6,9,14-17H,7-8,10-13,21H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyOZSYMAURDITJLN-UHFFFAOYSA-N
XLogP2.59
TPSA115.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3-aminooxiran-2-yl)-5-(cyclohexa-2,4-dien-1-ylmethoxycarbonylamino)pentyl]carbamate?
The IUPAC name of tert-butyl N-[1-(3-aminooxiran-2-yl)-5-(cyclohexa-2,4-dien-1-ylmethoxycarbonylamino)pentyl]carbamate (CID 163857683) is tert-butyl N-[1-(3-aminooxiran-2-yl)-5-(cyclohexa-2,4-dien-1-ylmethoxycarbonylamino)pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(3-aminooxiran-2-yl)-5-(cyclohexa-2,4-dien-1-ylmethoxycarbonylamino)pentyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(3-aminooxiran-2-yl)-5-(cyclohexa-2,4-dien-1-ylmethoxycarbonylamino)pentyl]carbamate is CC(C)(C)OC(=O)NC(CCCCNC(=O)OCC1C=CC=CC1)C1OC1N.
What is the InChIKey of tert-butyl N-[1-(3-aminooxiran-2-yl)-5-(cyclohexa-2,4-dien-1-ylmethoxycarbonylamino)pentyl]carbamate?
The InChIKey is OZSYMAURDITJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O5/c1-20(2,3)28-19(25)23-15(16-17(21)27-16)11-7-8-12-22-18(24)26-13-14-9-5-4-6-10-14/h4-6,9,14-17H,7-8,10-13,21H2,1-3H3,(H,22,24)(H,23,25).
What are the key properties of tert-butyl N-[1-(3-aminooxiran-2-yl)-5-(cyclohexa-2,4-dien-1-ylmethoxycarbonylamino)pentyl]carbamate?
tert-butyl N-[1-(3-aminooxiran-2-yl)-5-(cyclohexa-2,4-dien-1-ylmethoxycarbonylamino)pentyl]carbamate has a molecular weight of 395.50 g/mol, XLogP of 2.59, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3-aminooxiran-2-yl)-5-(cyclohexa-2,4-dien-1-ylmethoxycarbonylamino)pentyl]carbamate is sourced from PubChem (CID 163857683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).