[3-[5-(cyclohexa-2,4-dien-1-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]oxiran-2-yl]azanium

C20H34N3O5+ — CID 163857682

IUPAC[3-[5-(cyclohexa-2,4-dien-1-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]oxiran-2-yl]azanium
SMILESCC(C)(C)OC(=O)NC(CCCCNC(=O)OCC1C=CC=CC1)C1OC1[NH3+]
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)/p+1
InChIKeyOZSYMAURDITJLN-UHFFFAOYSA-O
MW396.51 g/mol
LogP1.88
Rot. Bonds9

About [3-[5-(cyclohexa-2,4-dien-1-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]oxiran-2-yl]azanium

[3-[5-(cyclohexa-2,4-dien-1-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]oxiran-2-yl]azanium (PubChem CID 163857682) has the molecular formula C20H34N3O5+ and a molecular weight of 396.51 g/mol. Its IUPAC name is [3-[5-(cyclohexa-2,4-dien-1-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]oxiran-2-yl]azanium.

Molecular Properties

Compound Name[3-[5-(cyclohexa-2,4-dien-1-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]oxiran-2-yl]azanium
PubChem CID163857682
Molecular FormulaC20H34N3O5+
Molecular Weight396.51 g/mol
Exact Mass396.25
IUPAC Name[3-[5-(cyclohexa-2,4-dien-1-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]oxiran-2-yl]azanium
SMILESCC(C)(C)OC(=O)NC(CCCCNC(=O)OCC1C=CC=CC1)C1OC1[NH3+]
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)/p+1
InChIKeyOZSYMAURDITJLN-UHFFFAOYSA-O
XLogP1.88
TPSA116.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Related Compounds

tert-butyl N-[2-(3-ethenyl-5-fluorocyclohexa-2,4-dien-1-yl)-1-(oxiran-2-yl)ethyl]carbamate
CID 163776497
tert-butyl N-[(1S)-2-cyclohexa-1,5-dien-1-yl-1-[(2S)-oxiran-2-yl]ethyl]carbamate
CID 143466703
tert-butyl N-[1-(3-aminooxiran-2-yl)-5-(cyclohexa-2,4-dien-1-ylmethoxycarbonylamino)pentyl]carbamate
CID 163857683

Frequently Asked Questions

What is the IUPAC name of [3-[5-(cyclohexa-2,4-dien-1-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]oxiran-2-yl]azanium?
The IUPAC name of [3-[5-(cyclohexa-2,4-dien-1-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]oxiran-2-yl]azanium (CID 163857682) is [3-[5-(cyclohexa-2,4-dien-1-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]oxiran-2-yl]azanium.
What is the SMILES notation for [3-[5-(cyclohexa-2,4-dien-1-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]oxiran-2-yl]azanium?
The canonical SMILES for [3-[5-(cyclohexa-2,4-dien-1-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]oxiran-2-yl]azanium is CC(C)(C)OC(=O)NC(CCCCNC(=O)OCC1C=CC=CC1)C1OC1[NH3+].
What is the InChIKey of [3-[5-(cyclohexa-2,4-dien-1-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]oxiran-2-yl]azanium?
The InChIKey is OZSYMAURDITJLN-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of [3-[5-(cyclohexa-2,4-dien-1-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]oxiran-2-yl]azanium?
[3-[5-(cyclohexa-2,4-dien-1-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]oxiran-2-yl]azanium has a molecular weight of 396.51 g/mol, XLogP of 1.88, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-(cyclohexa-2,4-dien-1-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]oxiran-2-yl]azanium is sourced from PubChem (CID 163857682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).