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

C37H42ClF3N4O7 — CID 137365791

IUPACtert-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
SMILESCOc1ccc(C(NC(=O)C(Cc2ccc(CNC(=O)OC(C)(C)C)cc2)NC(=O)c2cccc(Cl)c2)C(=O)NC(C(=O)C(F)(F)F)C(C)C)cc1
InChIInChI=1S/C37H42ClF3N4O7/c1-21(2)29(31(46)37(39,40)41)44-34(49)30(24-14-16-27(51-6)17-15-24)45-33(48)28(43-32(47)25-8-7-9-26(38)19-25)18-22-10-12-23(13-11-22)20-42-35(50)52-36(3,4)5/h7-17,19,21,28-30H,18,20H2,1-6H3,(H,42,50)(H,43,47)(H,44,49)(H,45,48)
InChIKeyBXZJZUINRYOKOL-UHFFFAOYSA-N
MW747.21 g/mol
LogP5.84
Rot. Bonds14

About 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

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 (PubChem CID 137365791) has the molecular formula C37H42ClF3N4O7 and a molecular weight of 747.21 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID137365791
Molecular FormulaC37H42ClF3N4O7
Molecular Weight747.21 g/mol
Exact Mass746.27
IUPAC Nametert-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
SMILESCOc1ccc(C(NC(=O)C(Cc2ccc(CNC(=O)OC(C)(C)C)cc2)NC(=O)c2cccc(Cl)c2)C(=O)NC(C(=O)C(F)(F)F)C(C)C)cc1
InChIInChI=1S/C37H42ClF3N4O7/c1-21(2)29(31(46)37(39,40)41)44-34(49)30(24-14-16-27(51-6)17-15-24)45-33(48)28(43-32(47)25-8-7-9-26(38)19-25)18-22-10-12-23(13-11-22)20-42-35(50)52-36(3,4)5/h7-17,19,21,28-30H,18,20H2,1-6H3,(H,42,50)(H,43,47)(H,44,49)(H,45,48)
InChIKeyBXZJZUINRYOKOL-UHFFFAOYSA-N
XLogP5.84
TPSA151.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.21
LogP ≤ 55.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
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
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 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
(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
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
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
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-[(2S)-2-[(3-chlorobenzoyl)amino]-3-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]phenyl]methyl]carbamate
CID 138725899
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C(NC(=O)C(Cc2ccc(CNC(=O)OC(C)(C)C)cc2)NC(=O)c2cccc(Cl)c2)C(=O)NC(C(=O)C(F)(F)F)C(C)C)cc1.
What is the InChIKey of 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?
The InChIKey is BXZJZUINRYOKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42ClF3N4O7/c1-21(2)29(31(46)37(39,40)41)44-34(49)30(24-14-16-27(51-6)17-15-24)45-33(48)28(43-32(47)25-8-7-9-26(38)19-25)18-22-10-12-23(13-11-22)20-42-35(50)52-36(3,4)5/h7-17,19,21,28-30H,18,20H2,1-6H3,(H,42,50)(H,43,47)(H,44,49)(H,45,48).
What are the key properties of 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?
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 has a molecular weight of 747.21 g/mol, XLogP of 5.84, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137365791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).