tert-butyl 2-[4-[[(2S)-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]carbamoyl]phenoxy]acetate

C40H44ClF5N4O9 — CID 137364925

IUPACtert-butyl 2-[4-[[(2S)-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]carbamoyl]phenoxy]acetate
SMILESCOc1ccc([C@H](NC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)c2ccc(OCC(=O)OC(C)(C)C)cc2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1
InChIInChI=1S/C40H44ClF5N4O9/c1-22(2)31(33(52)40(45,46)37(56)47-21-39(42,43)44)49-36(55)32(24-10-14-27(57-6)15-11-24)50-35(54)29(19-23-8-7-9-26(41)18-23)48-34(53)25-12-16-28(17-13-25)58-20-30(51)59-38(3,4)5/h7-18,22,29,31-32H,19-21H2,1-6H3,(H,47,56)(H,48,53)(H,49,55)(H,50,54)/t29-,31-,32-/m0/s1
InChIKeyJYWPZJBTFZKMDW-GOBOWQCMSA-N
MW855.25 g/mol
LogP5.29
Rot. Bonds18

About tert-butyl 2-[4-[[(2S)-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]carbamoyl]phenoxy]acetate

tert-butyl 2-[4-[[(2S)-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]carbamoyl]phenoxy]acetate (PubChem CID 137364925) has the molecular formula C40H44ClF5N4O9 and a molecular weight of 855.25 g/mol. Its IUPAC name is tert-butyl 2-[4-[[(2S)-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]carbamoyl]phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[(2S)-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]carbamoyl]phenoxy]acetate
PubChem CID137364925
Molecular FormulaC40H44ClF5N4O9
Molecular Weight855.25 g/mol
Exact Mass854.27
IUPAC Nametert-butyl 2-[4-[[(2S)-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]carbamoyl]phenoxy]acetate
SMILESCOc1ccc([C@H](NC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)c2ccc(OCC(=O)OC(C)(C)C)cc2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1
InChIInChI=1S/C40H44ClF5N4O9/c1-22(2)31(33(52)40(45,46)37(56)47-21-39(42,43)44)49-36(55)32(24-10-14-27(57-6)15-11-24)50-35(54)29(19-23-8-7-9-26(41)18-23)48-34(53)25-12-16-28(17-13-25)58-20-30(51)59-38(3,4)5/h7-18,22,29,31-32H,19-21H2,1-6H3,(H,47,56)(H,48,53)(H,49,55)(H,50,54)/t29-,31-,32-/m0/s1
InChIKeyJYWPZJBTFZKMDW-GOBOWQCMSA-N
XLogP5.29
TPSA178.23 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.25
LogP ≤ 55.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze tert-butyl 2-[4-[[(2S)-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]carbamoyl]phenoxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[(2S)-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]carbamoyl]phenoxy]acetate?
The IUPAC name of tert-butyl 2-[4-[[(2S)-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]carbamoyl]phenoxy]acetate (CID 137364925) is tert-butyl 2-[4-[[(2S)-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]carbamoyl]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[4-[[(2S)-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]carbamoyl]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[4-[[(2S)-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]carbamoyl]phenoxy]acetate is COc1ccc([C@H](NC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)c2ccc(OCC(=O)OC(C)(C)C)cc2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1.
What is the InChIKey of tert-butyl 2-[4-[[(2S)-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]carbamoyl]phenoxy]acetate?
The InChIKey is JYWPZJBTFZKMDW-GOBOWQCMSA-N. The full InChI is InChI=1S/C40H44ClF5N4O9/c1-22(2)31(33(52)40(45,46)37(56)47-21-39(42,43)44)49-36(55)32(24-10-14-27(57-6)15-11-24)50-35(54)29(19-23-8-7-9-26(41)18-23)48-34(53)25-12-16-28(17-13-25)58-20-30(51)59-38(3,4)5/h7-18,22,29,31-32H,19-21H2,1-6H3,(H,47,56)(H,48,53)(H,49,55)(H,50,54)/t29-,31-,32-/m0/s1.
What are the key properties of tert-butyl 2-[4-[[(2S)-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]carbamoyl]phenoxy]acetate?
tert-butyl 2-[4-[[(2S)-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]carbamoyl]phenoxy]acetate has a molecular weight of 855.25 g/mol, XLogP of 5.29, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[(2S)-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]carbamoyl]phenoxy]acetate is sourced from PubChem (CID 137364925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).