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

C45H51F2N3O8 — CID 69200183

IUPACtert-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
SMILESCC(C)(C)OC[C@H](NC(=O)[C@H](NC(=O)COc1ccc(C2C(CCC(O)c3ccc(F)cc3)C(=O)N2c2ccc(F)cc2)cc1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C45H51F2N3O8/c1-44(2,3)57-26-36(43(55)58-45(4,5)6)48-41(53)39(29-10-8-7-9-11-29)49-38(52)27-56-34-22-14-30(15-23-34)40-35(24-25-37(51)28-12-16-31(46)17-13-28)42(54)50(40)33-20-18-32(47)19-21-33/h7-23,35-37,39-40,51H,24-27H2,1-6H3,(H,48,53)(H,49,52)/t35?,36-,37?,39+,40?/m0/s1
InChIKeyKSNIEPSOJCUKGO-ZRRJRNBOSA-N
MW799.91 g/mol
LogP7.06
Rot. Bonds16

About 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

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 (PubChem CID 69200183) has the molecular formula C45H51F2N3O8 and a molecular weight of 799.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID69200183
Molecular FormulaC45H51F2N3O8
Molecular Weight799.91 g/mol
Exact Mass799.36
IUPAC Nametert-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
SMILESCC(C)(C)OC[C@H](NC(=O)[C@H](NC(=O)COc1ccc(C2C(CCC(O)c3ccc(F)cc3)C(=O)N2c2ccc(F)cc2)cc1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C45H51F2N3O8/c1-44(2,3)57-26-36(43(55)58-45(4,5)6)48-41(53)39(29-10-8-7-9-11-29)49-38(52)27-56-34-22-14-30(15-23-34)40-35(24-25-37(51)28-12-16-31(46)17-13-28)42(54)50(40)33-20-18-32(47)19-21-33/h7-23,35-37,39-40,51H,24-27H2,1-6H3,(H,48,53)(H,49,52)/t35?,36-,37?,39+,40?/m0/s1
InChIKeyKSNIEPSOJCUKGO-ZRRJRNBOSA-N
XLogP7.06
TPSA143.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.91
LogP ≤ 57.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

(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 3-[[2-[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]propanoate
CID 69199960
2-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]acetic acid
CID 69462523
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
(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]azetidin-2-one
CID 11655665
2-[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]-N-(2-hydroxyethyl)acetamide
CID 10481439
1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one
CID 58827441
(2S)-2-[[(2R)-2-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-2-phenylacetyl]amino]-3-methylbutanoic acid
CID 66843108
(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-phenylphenyl)azetidin-2-one
CID 59643937
(3R,4S)-1-(4-fluorophenyl)-3-[3-hydroxy-3-(4-methylphenyl)propyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one
CID 122227822
(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-propan-2-yloxyphenyl)azetidin-2-one
CID 176855825
1-(4-fluorophenyl)-4-(4-hydroxyphenyl)-3-(3-hydroxy-3-phenylpropyl)azetidin-2-one
CID 69439202

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC[C@H](NC(=O)[C@H](NC(=O)COc1ccc(C2C(CCC(O)c3ccc(F)cc3)C(=O)N2c2ccc(F)cc2)cc1)c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is KSNIEPSOJCUKGO-ZRRJRNBOSA-N. The full InChI is InChI=1S/C45H51F2N3O8/c1-44(2,3)57-26-36(43(55)58-45(4,5)6)48-41(53)39(29-10-8-7-9-11-29)49-38(52)27-56-34-22-14-30(15-23-34)40-35(24-25-37(51)28-12-16-31(46)17-13-28)42(54)50(40)33-20-18-32(47)19-21-33/h7-23,35-37,39-40,51H,24-27H2,1-6H3,(H,48,53)(H,49,52)/t35?,36-,37?,39+,40?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 799.91 g/mol, XLogP of 7.06, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69200183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).