benzhydryl 3-[4-[amino-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]methyl]phenoxy]-2-aminooxypropanoate

C31H40N4O6 — CID 123484213

IUPACbenzhydryl 3-[4-[amino-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]methyl]phenoxy]-2-aminooxypropanoate
SMILESCN(CCNC(N)c1ccc(OCC(ON)C(=O)OC(c2ccccc2)c2ccccc2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C31H40N4O6/c1-31(2,3)40-30(37)35(4)20-19-34-28(32)24-15-17-25(18-16-24)38-21-26(41-33)29(36)39-27(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-18,26-28,34H,19-21,32-33H2,1-4H3
InChIKeyUIQGDSIYVCSUSH-UHFFFAOYSA-N
MW564.68 g/mol
LogP4.07
Rot. Bonds13

About benzhydryl 3-[4-[amino-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]methyl]phenoxy]-2-aminooxypropanoate

benzhydryl 3-[4-[amino-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]methyl]phenoxy]-2-aminooxypropanoate (PubChem CID 123484213) has the molecular formula C31H40N4O6 and a molecular weight of 564.68 g/mol. Its IUPAC name is benzhydryl 3-[4-[amino-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]methyl]phenoxy]-2-aminooxypropanoate.

Molecular Properties

Compound Namebenzhydryl 3-[4-[amino-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]methyl]phenoxy]-2-aminooxypropanoate
PubChem CID123484213
Molecular FormulaC31H40N4O6
Molecular Weight564.68 g/mol
Exact Mass564.29
IUPAC Namebenzhydryl 3-[4-[amino-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]methyl]phenoxy]-2-aminooxypropanoate
SMILESCN(CCNC(N)c1ccc(OCC(ON)C(=O)OC(c2ccccc2)c2ccccc2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C31H40N4O6/c1-31(2,3)40-30(37)35(4)20-19-34-28(32)24-15-17-25(18-16-24)38-21-26(41-33)29(36)39-27(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-18,26-28,34H,19-21,32-33H2,1-4H3
InChIKeyUIQGDSIYVCSUSH-UHFFFAOYSA-N
XLogP4.07
TPSA138.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.68
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 benzhydryl 3-[4-[amino-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]methyl]phenoxy]-2-aminooxypropanoate?
The IUPAC name of benzhydryl 3-[4-[amino-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]methyl]phenoxy]-2-aminooxypropanoate (CID 123484213) is benzhydryl 3-[4-[amino-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]methyl]phenoxy]-2-aminooxypropanoate.
What is the SMILES notation for benzhydryl 3-[4-[amino-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]methyl]phenoxy]-2-aminooxypropanoate?
The canonical SMILES for benzhydryl 3-[4-[amino-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]methyl]phenoxy]-2-aminooxypropanoate is CN(CCNC(N)c1ccc(OCC(ON)C(=O)OC(c2ccccc2)c2ccccc2)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of benzhydryl 3-[4-[amino-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]methyl]phenoxy]-2-aminooxypropanoate?
The InChIKey is UIQGDSIYVCSUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O6/c1-31(2,3)40-30(37)35(4)20-19-34-28(32)24-15-17-25(18-16-24)38-21-26(41-33)29(36)39-27(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-18,26-28,34H,19-21,32-33H2,1-4H3.
What are the key properties of benzhydryl 3-[4-[amino-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]methyl]phenoxy]-2-aminooxypropanoate?
benzhydryl 3-[4-[amino-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]methyl]phenoxy]-2-aminooxypropanoate has a molecular weight of 564.68 g/mol, XLogP of 4.07, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 3-[4-[amino-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]methyl]phenoxy]-2-aminooxypropanoate is sourced from PubChem (CID 123484213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).