tert-butyl (2S)-1-[[(2S,4S,6R)-2-[4-[3-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate

C39H49N3O8 — CID 6696923

IUPACtert-butyl (2S)-1-[[(2S,4S,6R)-2-[4-[3-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)CNC(=O)NCc1cccc(-c2ccc([C@@H]3O[C@H](CN4CCC[C@H]4C(=O)OC(C)(C)C)C[C@H](c4ccc(CO)cc4)O3)cc2)c1
InChIInChI=1S/C39H49N3O8/c1-5-47-35(44)23-41-38(46)40-22-27-8-6-9-31(20-27)28-15-17-30(18-16-28)37-48-32(21-34(49-37)29-13-11-26(25-43)12-14-29)24-42-19-7-10-33(42)36(45)50-39(2,3)4/h6,8-9,11-18,20,32-34,37,43H,5,7,10,19,21-25H2,1-4H3,(H2,40,41,46)/t32-,33-,34+,37+/m0/s1
InChIKeyFRPIOADJNWEJAZ-ZVZYGMPWSA-N
MW687.83 g/mol
LogP5.56
Rot. Bonds12

About tert-butyl (2S)-1-[[(2S,4S,6R)-2-[4-[3-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate

tert-butyl (2S)-1-[[(2S,4S,6R)-2-[4-[3-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate (PubChem CID 6696923) has the molecular formula C39H49N3O8 and a molecular weight of 687.83 g/mol. Its IUPAC name is tert-butyl (2S)-1-[[(2S,4S,6R)-2-[4-[3-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-[[(2S,4S,6R)-2-[4-[3-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
PubChem CID6696923
Molecular FormulaC39H49N3O8
Molecular Weight687.83 g/mol
Exact Mass687.35
IUPAC Nametert-butyl (2S)-1-[[(2S,4S,6R)-2-[4-[3-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)CNC(=O)NCc1cccc(-c2ccc([C@@H]3O[C@H](CN4CCC[C@H]4C(=O)OC(C)(C)C)C[C@H](c4ccc(CO)cc4)O3)cc2)c1
InChIInChI=1S/C39H49N3O8/c1-5-47-35(44)23-41-38(46)40-22-27-8-6-9-31(20-27)28-15-17-30(18-16-28)37-48-32(21-34(49-37)29-13-11-26(25-43)12-14-29)24-42-19-7-10-33(42)36(45)50-39(2,3)4/h6,8-9,11-18,20,32-34,37,43H,5,7,10,19,21-25H2,1-4H3,(H2,40,41,46)/t32-,33-,34+,37+/m0/s1
InChIKeyFRPIOADJNWEJAZ-ZVZYGMPWSA-N
XLogP5.56
TPSA135.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.83
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl (2S)-1-[[(2S,4S,6R)-2-[4-[3-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-1-[[(2R,4R,6S)-2-[4-[3-[(benzylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 6702421
tert-butyl (2S)-1-[[(2R,4R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 6702400
tert-butyl 1-[[2-[4-[(2-ethoxy-2-oxoethyl)carbamoylamino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 5238428
ethyl 2-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate
CID 3297482
tert-butyl (2S)-1-[[(2R,4R,6S)-2-[3-[3-[(1-adamantylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 6702464
tert-butyl (2S)-1-[[(2S,4S,6R)-2-[4-[3-[[[6-(2-aminoanilino)-6-oxohexanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 6678415
tert-butyl (2S)-1-[[(2S,4S,6R)-2-[4-[3-[[[5-(2-aminoanilino)-5-oxopentanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 6678412
6-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid
CID 6678437
tert-butyl (2S)-1-[[(2R,4R,6S)-2-[4-(aminomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 6702378
7-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid
CID 6678440
tert-butyl 1-[[2-[3-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 3418731
ethyl 2-[[3-[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate
CID 5177151

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-[[(2S,4S,6R)-2-[4-[3-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-[[(2S,4S,6R)-2-[4-[3-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate (CID 6696923) is tert-butyl (2S)-1-[[(2S,4S,6R)-2-[4-[3-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-[[(2S,4S,6R)-2-[4-[3-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-[[(2S,4S,6R)-2-[4-[3-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate is CCOC(=O)CNC(=O)NCc1cccc(-c2ccc([C@@H]3O[C@H](CN4CCC[C@H]4C(=O)OC(C)(C)C)C[C@H](c4ccc(CO)cc4)O3)cc2)c1.
What is the InChIKey of tert-butyl (2S)-1-[[(2S,4S,6R)-2-[4-[3-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate?
The InChIKey is FRPIOADJNWEJAZ-ZVZYGMPWSA-N. The full InChI is InChI=1S/C39H49N3O8/c1-5-47-35(44)23-41-38(46)40-22-27-8-6-9-31(20-27)28-15-17-30(18-16-28)37-48-32(21-34(49-37)29-13-11-26(25-43)12-14-29)24-42-19-7-10-33(42)36(45)50-39(2,3)4/h6,8-9,11-18,20,32-34,37,43H,5,7,10,19,21-25H2,1-4H3,(H2,40,41,46)/t32-,33-,34+,37+/m0/s1.
What are the key properties of tert-butyl (2S)-1-[[(2S,4S,6R)-2-[4-[3-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-[[(2S,4S,6R)-2-[4-[3-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate has a molecular weight of 687.83 g/mol, XLogP of 5.56, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-[[(2S,4S,6R)-2-[4-[3-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 6696923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).