9H-fluoren-9-ylmethyl 2-amino-2-(2,4-dimethoxyphenyl)-2-[4-[[methyl-[(2-phenoxyacetyl)amino]amino]-phenylmethyl]phenyl]acetate

C46H43N3O6 — CID 133053689

IUPAC9H-fluoren-9-ylmethyl 2-amino-2-(2,4-dimethoxyphenyl)-2-[4-[[methyl-[(2-phenoxyacetyl)amino]amino]-phenylmethyl]phenyl]acetate
SMILESCOc1ccc(C(N)(C(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(C(c3ccccc3)N(C)NC(=O)COc3ccccc3)cc2)c(OC)c1
InChIInChI=1S/C46H43N3O6/c1-49(48-43(50)30-54-34-16-8-5-9-17-34)44(31-14-6-4-7-15-31)32-22-24-33(25-23-32)46(47,41-27-26-35(52-2)28-42(41)53-3)45(51)55-29-40-38-20-12-10-18-36(38)37-19-11-13-21-39(37)40/h4-28,40,44H,29-30,47H2,1-3H3,(H,48,50)
InChIKeyQCAICXFEGIHJOT-UHFFFAOYSA-N
MW733.87 g/mol
LogP7.39
Rot. Bonds14

About 9H-fluoren-9-ylmethyl 2-amino-2-(2,4-dimethoxyphenyl)-2-[4-[[methyl-[(2-phenoxyacetyl)amino]amino]-phenylmethyl]phenyl]acetate

9H-fluoren-9-ylmethyl 2-amino-2-(2,4-dimethoxyphenyl)-2-[4-[[methyl-[(2-phenoxyacetyl)amino]amino]-phenylmethyl]phenyl]acetate (PubChem CID 133053689) has the molecular formula C46H43N3O6 and a molecular weight of 733.87 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 2-amino-2-(2,4-dimethoxyphenyl)-2-[4-[[methyl-[(2-phenoxyacetyl)amino]amino]-phenylmethyl]phenyl]acetate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 2-amino-2-(2,4-dimethoxyphenyl)-2-[4-[[methyl-[(2-phenoxyacetyl)amino]amino]-phenylmethyl]phenyl]acetate
PubChem CID133053689
Molecular FormulaC46H43N3O6
Molecular Weight733.87 g/mol
Exact Mass733.32
IUPAC Name9H-fluoren-9-ylmethyl 2-amino-2-(2,4-dimethoxyphenyl)-2-[4-[[methyl-[(2-phenoxyacetyl)amino]amino]-phenylmethyl]phenyl]acetate
SMILESCOc1ccc(C(N)(C(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(C(c3ccccc3)N(C)NC(=O)COc3ccccc3)cc2)c(OC)c1
InChIInChI=1S/C46H43N3O6/c1-49(48-43(50)30-54-34-16-8-5-9-17-34)44(31-14-6-4-7-15-31)32-22-24-33(25-23-32)46(47,41-27-26-35(52-2)28-42(41)53-3)45(51)55-29-40-38-20-12-10-18-36(38)37-19-11-13-21-39(37)40/h4-28,40,44H,29-30,47H2,1-3H3,(H,48,50)
InChIKeyQCAICXFEGIHJOT-UHFFFAOYSA-N
XLogP7.39
TPSA112.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.87
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 9H-fluoren-9-ylmethyl 2-amino-2-(2,4-dimethoxyphenyl)-2-[4-[[methyl-[(2-phenoxyacetyl)amino]amino]-phenylmethyl]phenyl]acetate with MolForge

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Related Compounds

4-(2',4'-Dimethoxyphenyl-fmoc-aminomethyl)-phenoxyacetamido-norleucyl-(4-methylbenzhydrylamine)
CID 129843826
4-(2',4'-Dimethoxyphenyl-fmoc-aminomethyl)-phenoxyacetamido-norleucyl-methylbenzhydrylamine
CID 129848587
Rink-Amide-Am-resin
CID 139246664
4-(2,4'-Dimethoxyphenyl-fmoc-aminomethyl)phenoxyacetyl-benzhydrylamine
CID 129688333
4-(2',4'-Dimethoxyphenyl-fmoc-aminomethyl)phenoxy acetamido-norleucyl-p-methylbenzhydrylamine
CID 129691425
4-(2',4'-Dimethoxyphenyl-fmoc-aminomethyl)-phenoxyacetamido-norleucyl-methylbenzhydrylamine hydrochloride
CID 156025965
Carbamic acid, ((4-(2-((bis(4-methylphenyl)methyl)amino)-2-oxoethoxy)phenyl)(2,4-dimethoxyphenyl)methyl)-, 9H-fluoren-9-ylmethyl ester
CID 2734066
Rink Amide AM resin (100-200 mesh)
CID 2734070
Rink Amide MBHA resin 100-200 mesh, 0.3-0.8 mmol/g 1% DVB
CID 3398540
9H-fluoren-9-ylmethyl N-[[4-[2-(benzylamino)-2-oxo-ethoxy]phenyl]-(2,4-dimethoxyphenyl)methyl]carbamate
CID 4992760
N-[[4-[2-[[1-[bis(4-methylphenyl)methylamino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]phenyl]-(2,4-dimethoxyphenyl)methyl]-1-(9H-fluoren-9-ylmethoxy)methanimidate
CID 20614682
N-[(2,4-dimethoxyphenyl)-[4-[2-[[1-[[(4-methylphenyl)-phenylmethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]phenyl]methyl]-1-(9H-fluoren-9-ylmethoxy)methanimidate
CID 23590063

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 2-amino-2-(2,4-dimethoxyphenyl)-2-[4-[[methyl-[(2-phenoxyacetyl)amino]amino]-phenylmethyl]phenyl]acetate?
The IUPAC name of 9H-fluoren-9-ylmethyl 2-amino-2-(2,4-dimethoxyphenyl)-2-[4-[[methyl-[(2-phenoxyacetyl)amino]amino]-phenylmethyl]phenyl]acetate (CID 133053689) is 9H-fluoren-9-ylmethyl 2-amino-2-(2,4-dimethoxyphenyl)-2-[4-[[methyl-[(2-phenoxyacetyl)amino]amino]-phenylmethyl]phenyl]acetate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 2-amino-2-(2,4-dimethoxyphenyl)-2-[4-[[methyl-[(2-phenoxyacetyl)amino]amino]-phenylmethyl]phenyl]acetate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 2-amino-2-(2,4-dimethoxyphenyl)-2-[4-[[methyl-[(2-phenoxyacetyl)amino]amino]-phenylmethyl]phenyl]acetate is COc1ccc(C(N)(C(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(C(c3ccccc3)N(C)NC(=O)COc3ccccc3)cc2)c(OC)c1.
What is the InChIKey of 9H-fluoren-9-ylmethyl 2-amino-2-(2,4-dimethoxyphenyl)-2-[4-[[methyl-[(2-phenoxyacetyl)amino]amino]-phenylmethyl]phenyl]acetate?
The InChIKey is QCAICXFEGIHJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H43N3O6/c1-49(48-43(50)30-54-34-16-8-5-9-17-34)44(31-14-6-4-7-15-31)32-22-24-33(25-23-32)46(47,41-27-26-35(52-2)28-42(41)53-3)45(51)55-29-40-38-20-12-10-18-36(38)37-19-11-13-21-39(37)40/h4-28,40,44H,29-30,47H2,1-3H3,(H,48,50).
What are the key properties of 9H-fluoren-9-ylmethyl 2-amino-2-(2,4-dimethoxyphenyl)-2-[4-[[methyl-[(2-phenoxyacetyl)amino]amino]-phenylmethyl]phenyl]acetate?
9H-fluoren-9-ylmethyl 2-amino-2-(2,4-dimethoxyphenyl)-2-[4-[[methyl-[(2-phenoxyacetyl)amino]amino]-phenylmethyl]phenyl]acetate has a molecular weight of 733.87 g/mol, XLogP of 7.39, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 2-amino-2-(2,4-dimethoxyphenyl)-2-[4-[[methyl-[(2-phenoxyacetyl)amino]amino]-phenylmethyl]phenyl]acetate is sourced from PubChem (CID 133053689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).