tert-butyl 2-[4-[(2S)-2-[[2-(2-chlorophenyl)-2,2-difluoroacetyl]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

C38H41ClF5N3O8 — CID 137366033

IUPACtert-butyl 2-[4-[(2S)-2-[[2-(2-chlorophenyl)-2,2-difluoroacetyl]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
SMILESCOc1ccc([C@H](NC(=O)[C@H](Cc2ccc(OCC(=O)OC(C)(C)C)cc2)NC(=O)C(F)(F)c2ccccc2Cl)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIInChI=1S/C38H41ClF5N3O8/c1-21(2)30(32(49)38(42,43)44)46-34(51)31(23-13-17-24(53-6)18-14-23)47-33(50)28(45-35(52)37(40,41)26-9-7-8-10-27(26)39)19-22-11-15-25(16-12-22)54-20-29(48)55-36(3,4)5/h7-18,21,28,30-31H,19-20H2,1-6H3,(H,45,52)(H,46,51)(H,47,50)/t28-,30-,31-/m0/s1
InChIKeyWBEJCCGEPAUKRA-ASVWTAOFSA-N
MW798.20 g/mol
LogP6.02
Rot. Bonds16

About tert-butyl 2-[4-[(2S)-2-[[2-(2-chlorophenyl)-2,2-difluoroacetyl]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

tert-butyl 2-[4-[(2S)-2-[[2-(2-chlorophenyl)-2,2-difluoroacetyl]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 (PubChem CID 137366033) has the molecular formula C38H41ClF5N3O8 and a molecular weight of 798.20 g/mol. Its IUPAC name is tert-butyl 2-[4-[(2S)-2-[[2-(2-chlorophenyl)-2,2-difluoroacetyl]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.

Molecular Properties

Compound Nametert-butyl 2-[4-[(2S)-2-[[2-(2-chlorophenyl)-2,2-difluoroacetyl]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
PubChem CID137366033
Molecular FormulaC38H41ClF5N3O8
Molecular Weight798.20 g/mol
Exact Mass797.25
IUPAC Nametert-butyl 2-[4-[(2S)-2-[[2-(2-chlorophenyl)-2,2-difluoroacetyl]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
SMILESCOc1ccc([C@H](NC(=O)[C@H](Cc2ccc(OCC(=O)OC(C)(C)C)cc2)NC(=O)C(F)(F)c2ccccc2Cl)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIInChI=1S/C38H41ClF5N3O8/c1-21(2)30(32(49)38(42,43)44)46-34(51)31(23-13-17-24(53-6)18-14-23)47-33(50)28(45-35(52)37(40,41)26-9-7-8-10-27(26)39)19-22-11-15-25(16-12-22)54-20-29(48)55-36(3,4)5/h7-18,21,28,30-31H,19-20H2,1-6H3,(H,45,52)(H,46,51)(H,47,50)/t28-,30-,31-/m0/s1
InChIKeyWBEJCCGEPAUKRA-ASVWTAOFSA-N
XLogP6.02
TPSA149.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.20
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[4-[(2S)-2-[[2-(2-chlorophenyl)-2,2-difluoroacetyl]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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(2S)-2-[[2-(2-chlorophenyl)-2,2-difluoroacetyl]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?
The IUPAC name of tert-butyl 2-[4-[(2S)-2-[[2-(2-chlorophenyl)-2,2-difluoroacetyl]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 137366033) is tert-butyl 2-[4-[(2S)-2-[[2-(2-chlorophenyl)-2,2-difluoroacetyl]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.
What is the SMILES notation for tert-butyl 2-[4-[(2S)-2-[[2-(2-chlorophenyl)-2,2-difluoroacetyl]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?
The canonical SMILES for tert-butyl 2-[4-[(2S)-2-[[2-(2-chlorophenyl)-2,2-difluoroacetyl]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 is COc1ccc([C@H](NC(=O)[C@H](Cc2ccc(OCC(=O)OC(C)(C)C)cc2)NC(=O)C(F)(F)c2ccccc2Cl)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1.
What is the InChIKey of tert-butyl 2-[4-[(2S)-2-[[2-(2-chlorophenyl)-2,2-difluoroacetyl]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?
The InChIKey is WBEJCCGEPAUKRA-ASVWTAOFSA-N. The full InChI is InChI=1S/C38H41ClF5N3O8/c1-21(2)30(32(49)38(42,43)44)46-34(51)31(23-13-17-24(53-6)18-14-23)47-33(50)28(45-35(52)37(40,41)26-9-7-8-10-27(26)39)19-22-11-15-25(16-12-22)54-20-29(48)55-36(3,4)5/h7-18,21,28,30-31H,19-20H2,1-6H3,(H,45,52)(H,46,51)(H,47,50)/t28-,30-,31-/m0/s1.
What are the key properties of tert-butyl 2-[4-[(2S)-2-[[2-(2-chlorophenyl)-2,2-difluoroacetyl]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?
tert-butyl 2-[4-[(2S)-2-[[2-(2-chlorophenyl)-2,2-difluoroacetyl]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 has a molecular weight of 798.20 g/mol, XLogP of 6.02, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[(2S)-2-[[2-(2-chlorophenyl)-2,2-difluoroacetyl]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 is sourced from PubChem (CID 137366033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).