tert-butyl N-[3-[[amino-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl]-3,4-dihydro-2H-chromen-6-yl]methylidene]amino]cyclobutyl]carbamate

C26H40N4O6 — CID 168891696

IUPACtert-butyl N-[3-[[amino-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl]-3,4-dihydro-2H-chromen-6-yl]methylidene]amino]cyclobutyl]carbamate
SMILESCC(ONC(=O)OC(C)(C)C)C1CCc2cc(/C(N)=N/C3CC(NC(=O)OC(C)(C)C)C3)ccc2O1
InChIInChI=1S/C26H40N4O6/c1-15(36-30-24(32)35-26(5,6)7)20-10-8-16-12-17(9-11-21(16)33-20)22(27)28-18-13-19(14-18)29-23(31)34-25(2,3)4/h9,11-12,15,18-20H,8,10,13-14H2,1-7H3,(H2,27,28)(H,29,31)(H,30,32)
InChIKeyVYIBYVKQIRSUBU-UHFFFAOYSA-N
MW504.63 g/mol
LogP3.99
Rot. Bonds6

About tert-butyl N-[3-[[amino-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl]-3,4-dihydro-2H-chromen-6-yl]methylidene]amino]cyclobutyl]carbamate

tert-butyl N-[3-[[amino-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl]-3,4-dihydro-2H-chromen-6-yl]methylidene]amino]cyclobutyl]carbamate (PubChem CID 168891696) has the molecular formula C26H40N4O6 and a molecular weight of 504.63 g/mol. Its IUPAC name is tert-butyl N-[3-[[amino-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl]-3,4-dihydro-2H-chromen-6-yl]methylidene]amino]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[amino-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl]-3,4-dihydro-2H-chromen-6-yl]methylidene]amino]cyclobutyl]carbamate
PubChem CID168891696
Molecular FormulaC26H40N4O6
Molecular Weight504.63 g/mol
Exact Mass504.29
IUPAC Nametert-butyl N-[3-[[amino-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl]-3,4-dihydro-2H-chromen-6-yl]methylidene]amino]cyclobutyl]carbamate
SMILESCC(ONC(=O)OC(C)(C)C)C1CCc2cc(/C(N)=N/C3CC(NC(=O)OC(C)(C)C)C3)ccc2O1
InChIInChI=1S/C26H40N4O6/c1-15(36-30-24(32)35-26(5,6)7)20-10-8-16-12-17(9-11-21(16)33-20)22(27)28-18-13-19(14-18)29-23(31)34-25(2,3)4/h9,11-12,15,18-20H,8,10,13-14H2,1-7H3,(H2,27,28)(H,29,31)(H,30,32)
InChIKeyVYIBYVKQIRSUBU-UHFFFAOYSA-N
XLogP3.99
TPSA133.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.63
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[amino-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl]-3,4-dihydro-2H-chromen-6-yl]methylidene]amino]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[amino-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl]-3,4-dihydro-2H-chromen-6-yl]methylidene]amino]cyclobutyl]carbamate (CID 168891696) is tert-butyl N-[3-[[amino-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl]-3,4-dihydro-2H-chromen-6-yl]methylidene]amino]cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[amino-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl]-3,4-dihydro-2H-chromen-6-yl]methylidene]amino]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[amino-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl]-3,4-dihydro-2H-chromen-6-yl]methylidene]amino]cyclobutyl]carbamate is CC(ONC(=O)OC(C)(C)C)C1CCc2cc(/C(N)=N/C3CC(NC(=O)OC(C)(C)C)C3)ccc2O1.
What is the InChIKey of tert-butyl N-[3-[[amino-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl]-3,4-dihydro-2H-chromen-6-yl]methylidene]amino]cyclobutyl]carbamate?
The InChIKey is VYIBYVKQIRSUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N4O6/c1-15(36-30-24(32)35-26(5,6)7)20-10-8-16-12-17(9-11-21(16)33-20)22(27)28-18-13-19(14-18)29-23(31)34-25(2,3)4/h9,11-12,15,18-20H,8,10,13-14H2,1-7H3,(H2,27,28)(H,29,31)(H,30,32).
What are the key properties of tert-butyl N-[3-[[amino-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl]-3,4-dihydro-2H-chromen-6-yl]methylidene]amino]cyclobutyl]carbamate?
tert-butyl N-[3-[[amino-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl]-3,4-dihydro-2H-chromen-6-yl]methylidene]amino]cyclobutyl]carbamate has a molecular weight of 504.63 g/mol, XLogP of 3.99, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[amino-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl]-3,4-dihydro-2H-chromen-6-yl]methylidene]amino]cyclobutyl]carbamate is sourced from PubChem (CID 168891696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).