tert-butyl (2R)-2-[[(2R)-2-[[2-[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate

C45H49F2N3O7 — CID 69464183

IUPACtert-butyl (2R)-2-[[(2R)-2-[[2-[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
SMILESCC(C)C[C@@H](NC(=O)COc1ccc(C2C(CCC(=O)c3ccc(F)cc3)C(=O)N2c2ccc(F)cc2)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C45H49F2N3O7/c1-28(2)25-37(42(53)49-38(44(55)57-45(3,4)5)26-29-9-7-6-8-10-29)48-40(52)27-56-35-21-13-31(14-22-35)41-36(23-24-39(51)30-11-15-32(46)16-12-30)43(54)50(41)34-19-17-33(47)18-20-34/h6-22,28,36-38,41H,23-27H2,1-5H3,(H,48,52)(H,49,53)/t36?,37-,38-,41?/m1/s1
InChIKeyMWTNWRCXNAFWQC-UTXIAMQMSA-N
MW781.90 g/mol
LogP7.31
Rot. Bonds17

About tert-butyl (2R)-2-[[(2R)-2-[[2-[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate

tert-butyl (2R)-2-[[(2R)-2-[[2-[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate (PubChem CID 69464183) has the molecular formula C45H49F2N3O7 and a molecular weight of 781.90 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[(2R)-2-[[2-[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[(2R)-2-[[2-[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
PubChem CID69464183
Molecular FormulaC45H49F2N3O7
Molecular Weight781.90 g/mol
Exact Mass781.35
IUPAC Nametert-butyl (2R)-2-[[(2R)-2-[[2-[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
SMILESCC(C)C[C@@H](NC(=O)COc1ccc(C2C(CCC(=O)c3ccc(F)cc3)C(=O)N2c2ccc(F)cc2)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C45H49F2N3O7/c1-28(2)25-37(42(53)49-38(44(55)57-45(3,4)5)26-29-9-7-6-8-10-29)48-40(52)27-56-35-21-13-31(14-22-35)41-36(23-24-39(51)30-11-15-32(46)16-12-30)43(54)50(41)34-19-17-33(47)18-20-34/h6-22,28,36-38,41H,23-27H2,1-5H3,(H,48,52)(H,49,53)/t36?,37-,38-,41?/m1/s1
InChIKeyMWTNWRCXNAFWQC-UTXIAMQMSA-N
XLogP7.31
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.90
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2R)-2-[[(2R)-2-[[2-[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

(2R)-2-[[2-[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-4-methylpentanoic acid
CID 69464431
tert-butyl (2S)-2-[[(2R)-2-[[2-[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-2-phenylacetyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 69200183
(2S)-2-[[(2R)-2-[[2-[4-[1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-2-phenylacetyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
CID 66842785
tert-butyl (2R)-2-[[(2S)-4-methyl-2-(propan-2-ylamino)pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 57119633
tert-butyl 2-[[2-(benzylcarbamoylamino)-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 70058969
tert-butyl 2-[[4-methyl-2-(propan-2-ylcarbamoylamino)pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 70058845
ethane;(3R)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]-4-(4-hydroxyphenyl)azetidin-2-one
CID 143563275
(2S)-2-[[2-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-4,4-dimethylpentanoic acid
CID 66842833
(3R)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]-4-(4-hydroxyphenyl)azetidin-2-one
CID 134694353
2-(4-fluorophenoxy)-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 7818065
tert-butyl (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 57152503
1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one
CID 58827441

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[(2R)-2-[[2-[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate?
The IUPAC name of tert-butyl (2R)-2-[[(2R)-2-[[2-[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate (CID 69464183) is tert-butyl (2R)-2-[[(2R)-2-[[2-[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for tert-butyl (2R)-2-[[(2R)-2-[[2-[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for tert-butyl (2R)-2-[[(2R)-2-[[2-[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate is CC(C)C[C@@H](NC(=O)COc1ccc(C2C(CCC(=O)c3ccc(F)cc3)C(=O)N2c2ccc(F)cc2)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-[[(2R)-2-[[2-[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate?
The InChIKey is MWTNWRCXNAFWQC-UTXIAMQMSA-N. The full InChI is InChI=1S/C45H49F2N3O7/c1-28(2)25-37(42(53)49-38(44(55)57-45(3,4)5)26-29-9-7-6-8-10-29)48-40(52)27-56-35-21-13-31(14-22-35)41-36(23-24-39(51)30-11-15-32(46)16-12-30)43(54)50(41)34-19-17-33(47)18-20-34/h6-22,28,36-38,41H,23-27H2,1-5H3,(H,48,52)(H,49,53)/t36?,37-,38-,41?/m1/s1.
What are the key properties of tert-butyl (2R)-2-[[(2R)-2-[[2-[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate?
tert-butyl (2R)-2-[[(2R)-2-[[2-[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate has a molecular weight of 781.90 g/mol, XLogP of 7.31, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[(2R)-2-[[2-[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 69464183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).