tert-butyl 2-[3-[[3-(3-chlorophenyl)-1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]carbamoyl]phenoxy]acetate

C37H41ClF3N3O8 — CID 137365757

IUPACtert-butyl 2-[3-[[3-(3-chlorophenyl)-1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]carbamoyl]phenoxy]acetate
SMILESCOc1ccc(C(NC(=O)C(Cc2cccc(Cl)c2)NC(=O)c2cccc(OCC(=O)OC(C)(C)C)c2)C(=O)NC(C(=O)C(F)(F)F)C(C)C)cc1
InChIInChI=1S/C37H41ClF3N3O8/c1-21(2)30(32(46)37(39,40)41)43-35(49)31(23-13-15-26(50-6)16-14-23)44-34(48)28(18-22-9-7-11-25(38)17-22)42-33(47)24-10-8-12-27(19-24)51-20-29(45)52-36(3,4)5/h7-17,19,21,28,30-31H,18,20H2,1-6H3,(H,42,47)(H,43,49)(H,44,48)
InChIKeyWOKMVTZOZFROBP-UHFFFAOYSA-N
MW748.19 g/mol
LogP5.54
Rot. Bonds15

About tert-butyl 2-[3-[[3-(3-chlorophenyl)-1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]carbamoyl]phenoxy]acetate

tert-butyl 2-[3-[[3-(3-chlorophenyl)-1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]carbamoyl]phenoxy]acetate (PubChem CID 137365757) has the molecular formula C37H41ClF3N3O8 and a molecular weight of 748.19 g/mol. Its IUPAC name is tert-butyl 2-[3-[[3-(3-chlorophenyl)-1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]carbamoyl]phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[[3-(3-chlorophenyl)-1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]carbamoyl]phenoxy]acetate
PubChem CID137365757
Molecular FormulaC37H41ClF3N3O8
Molecular Weight748.19 g/mol
Exact Mass747.25
IUPAC Nametert-butyl 2-[3-[[3-(3-chlorophenyl)-1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]carbamoyl]phenoxy]acetate
SMILESCOc1ccc(C(NC(=O)C(Cc2cccc(Cl)c2)NC(=O)c2cccc(OCC(=O)OC(C)(C)C)c2)C(=O)NC(C(=O)C(F)(F)F)C(C)C)cc1
InChIInChI=1S/C37H41ClF3N3O8/c1-21(2)30(32(46)37(39,40)41)43-35(49)31(23-13-15-26(50-6)16-14-23)44-34(48)28(18-22-9-7-11-25(38)17-22)42-33(47)24-10-8-12-27(19-24)51-20-29(45)52-36(3,4)5/h7-17,19,21,28,30-31H,18,20H2,1-6H3,(H,42,47)(H,43,49)(H,44,48)
InChIKeyWOKMVTZOZFROBP-UHFFFAOYSA-N
XLogP5.54
TPSA149.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.19
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[3-[[3-(3-chlorophenyl)-1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]carbamoyl]phenoxy]acetate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-[3-[(2S)-2-[(3-chlorobenzoyl)amino]-3-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-3-oxopropyl]phenoxy]acetate
CID 137365866
tert-butyl 2-[4-[[(2S)-3-(3-chlorophenyl)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]carbamoyl]-2-oxo-1-pyridinyl]acetate
CID 137365718
tert-butyl 2-[5-[[3-(3-chlorophenyl)-1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]carbamoyl]-2-oxo-1-pyridinyl]acetate
CID 137365927
3-chloro-N-[3-(3-fluorophenyl)-1-[[1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]benzamide
CID 145361298
tert-butyl N-[[4-[2-[(3-chlorobenzoyl)amino]-3-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-oxopropyl]phenyl]methyl]carbamate
CID 137365791
N-[(2S)-3-[4-(aminomethyl)phenyl]-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]-3-chlorobenzamide
CID 137365628
3-chloro-N-[(2S)-1-[[1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]benzamide
CID 145361339
2-[[6-[[3-(3-chlorophenyl)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]oxy]acetic acid
CID 137365641
N-[3-(3-chlorophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]benzamide
CID 137364800
(2S)-2-[(3-chlorobenzoyl)amino]-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]pentanediamide
CID 137365743
N-[(2S)-6-amino-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxohexan-2-yl]-3-chlorobenzamide
CID 137365879
tert-butyl N-[[4-[3-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-oxo-2-[[3-(trifluoromethyl)benzoyl]amino]propyl]phenyl]methyl]carbamate
CID 137365738

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[[3-(3-chlorophenyl)-1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]carbamoyl]phenoxy]acetate?
The IUPAC name of tert-butyl 2-[3-[[3-(3-chlorophenyl)-1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]carbamoyl]phenoxy]acetate (CID 137365757) is tert-butyl 2-[3-[[3-(3-chlorophenyl)-1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]carbamoyl]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[3-[[3-(3-chlorophenyl)-1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]carbamoyl]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[3-[[3-(3-chlorophenyl)-1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]carbamoyl]phenoxy]acetate is COc1ccc(C(NC(=O)C(Cc2cccc(Cl)c2)NC(=O)c2cccc(OCC(=O)OC(C)(C)C)c2)C(=O)NC(C(=O)C(F)(F)F)C(C)C)cc1.
What is the InChIKey of tert-butyl 2-[3-[[3-(3-chlorophenyl)-1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]carbamoyl]phenoxy]acetate?
The InChIKey is WOKMVTZOZFROBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41ClF3N3O8/c1-21(2)30(32(46)37(39,40)41)43-35(49)31(23-13-15-26(50-6)16-14-23)44-34(48)28(18-22-9-7-11-25(38)17-22)42-33(47)24-10-8-12-27(19-24)51-20-29(45)52-36(3,4)5/h7-17,19,21,28,30-31H,18,20H2,1-6H3,(H,42,47)(H,43,49)(H,44,48).
What are the key properties of tert-butyl 2-[3-[[3-(3-chlorophenyl)-1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]carbamoyl]phenoxy]acetate?
tert-butyl 2-[3-[[3-(3-chlorophenyl)-1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]carbamoyl]phenoxy]acetate has a molecular weight of 748.19 g/mol, XLogP of 5.54, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[[3-(3-chlorophenyl)-1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]carbamoyl]phenoxy]acetate is sourced from PubChem (CID 137365757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).