tert-butyl 2-(benzhydrylideneamino)-3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]propanoate

C33H44N2O6 — CID 4867483

IUPACtert-butyl 2-(benzhydrylideneamino)-3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]propanoate
SMILESCC(C)(C)OC(=O)C(CC1CC1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H44N2O6/c1-31(2,3)39-28(36)25(34-27(22-16-12-10-13-17-22)23-18-14-11-15-19-23)20-24-21-26(24)35(29(37)40-32(4,5)6)30(38)41-33(7,8)9/h10-19,24-26H,20-21H2,1-9H3
InChIKeyVLCKRDXRAGHRES-UHFFFAOYSA-N
MW564.72 g/mol
LogP7.19
Rot. Bonds7

About tert-butyl 2-(benzhydrylideneamino)-3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]propanoate

tert-butyl 2-(benzhydrylideneamino)-3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]propanoate (PubChem CID 4867483) has the molecular formula C33H44N2O6 and a molecular weight of 564.72 g/mol. Its IUPAC name is tert-butyl 2-(benzhydrylideneamino)-3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]propanoate.

Molecular Properties

Compound Nametert-butyl 2-(benzhydrylideneamino)-3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]propanoate
PubChem CID4867483
Molecular FormulaC33H44N2O6
Molecular Weight564.72 g/mol
Exact Mass564.32
IUPAC Nametert-butyl 2-(benzhydrylideneamino)-3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]propanoate
SMILESCC(C)(C)OC(=O)C(CC1CC1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H44N2O6/c1-31(2,3)39-28(36)25(34-27(22-16-12-10-13-17-22)23-18-14-11-15-19-23)20-24-21-26(24)35(29(37)40-32(4,5)6)30(38)41-33(7,8)9/h10-19,24-26H,20-21H2,1-9H3
InChIKeyVLCKRDXRAGHRES-UHFFFAOYSA-N
XLogP7.19
TPSA94.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.72
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R)-2-(benzhydrylideneamino)-3-dimethylsilylpropanoate
CID 174032686
tert-butyl (2S)-2-(benzhydrylideneamino)hex-5-enoate
CID 58911908
tert-butyl (2R)-2-(benzhydrylideneamino)hexanoate
CID 102116067
tert-butyl (2S)-2-(benzhydrylideneamino)-4-methylpent-4-enoate
CID 11360059
tert-butyl 2-(benzhydrylideneamino)-4-methylpent-4-enoate
CID 11725386
tert-butyl (2S)-2-(benzhydrylideneamino)-4-methoxybutanoate
CID 125473245
tert-butyl 2-(benzhydrylideneamino)-3-(2-iodophenyl)propanoate
CID 74369383
5-O-tert-butyl 1-O-methyl 4-(benzhydrylideneamino)-2-methylpentanedioate
CID 73300495
tert-butyl (2S)-2-(benzhydrylideneamino)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoate
CID 138660032
tert-butyl (2S,4E,5Z,7E)-4-[amino(bromo)methylidene]-2-(benzhydrylideneamino)nona-5,7-dienoate
CID 134501803
tert-butyl (2S)-2-(benzhydrylideneamino)-3-(2,3-dihydro-1H-inden-5-yl)propanoate
CID 138660301
tert-butyl 2-(benzhydrylideneamino)-3,3,3-trideuteriopropanoate
CID 175974441

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(benzhydrylideneamino)-3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]propanoate?
The IUPAC name of tert-butyl 2-(benzhydrylideneamino)-3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]propanoate (CID 4867483) is tert-butyl 2-(benzhydrylideneamino)-3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]propanoate.
What is the SMILES notation for tert-butyl 2-(benzhydrylideneamino)-3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]propanoate?
The canonical SMILES for tert-butyl 2-(benzhydrylideneamino)-3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]propanoate is CC(C)(C)OC(=O)C(CC1CC1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl 2-(benzhydrylideneamino)-3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]propanoate?
The InChIKey is VLCKRDXRAGHRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N2O6/c1-31(2,3)39-28(36)25(34-27(22-16-12-10-13-17-22)23-18-14-11-15-19-23)20-24-21-26(24)35(29(37)40-32(4,5)6)30(38)41-33(7,8)9/h10-19,24-26H,20-21H2,1-9H3.
What are the key properties of tert-butyl 2-(benzhydrylideneamino)-3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]propanoate?
tert-butyl 2-(benzhydrylideneamino)-3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]propanoate has a molecular weight of 564.72 g/mol, XLogP of 7.19, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(benzhydrylideneamino)-3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]propanoate is sourced from PubChem (CID 4867483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).