tert-butyl (2S)-1-[[(2S,4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[[(4-phenoxyphenyl)carbamoylamino]methyl]phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate

C42H49N3O7 — CID 6685586

IUPACtert-butyl (2S)-1-[[(2S,4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[[(4-phenoxyphenyl)carbamoylamino]methyl]phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
SMILESC[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2ccc(CNC(=O)Nc3ccc(Oc4ccccc4)cc3)cc2)O[C@@H]1CN1CCC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C42H49N3O7/c1-28-37(26-45-24-8-11-36(45)39(47)52-42(2,3)4)50-40(51-38(28)31-16-14-30(27-46)15-17-31)32-18-12-29(13-19-32)25-43-41(48)44-33-20-22-35(23-21-33)49-34-9-6-5-7-10-34/h5-7,9-10,12-23,28,36-38,40,46H,8,11,24-27H2,1-4H3,(H2,43,44,48)/t28-,36-,37+,38?,40+/m0/s1
InChIKeyMZMSDRBCGGGTCD-RJYJXDHJSA-N
MW707.87 g/mol
LogP7.89
Rot. Bonds11

About tert-butyl (2S)-1-[[(2S,4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[[(4-phenoxyphenyl)carbamoylamino]methyl]phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate

tert-butyl (2S)-1-[[(2S,4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[[(4-phenoxyphenyl)carbamoylamino]methyl]phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate (PubChem CID 6685586) has the molecular formula C42H49N3O7 and a molecular weight of 707.87 g/mol. Its IUPAC name is tert-butyl (2S)-1-[[(2S,4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[[(4-phenoxyphenyl)carbamoylamino]methyl]phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-[[(2S,4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[[(4-phenoxyphenyl)carbamoylamino]methyl]phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
PubChem CID6685586
Molecular FormulaC42H49N3O7
Molecular Weight707.87 g/mol
Exact Mass707.36
IUPAC Nametert-butyl (2S)-1-[[(2S,4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[[(4-phenoxyphenyl)carbamoylamino]methyl]phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
SMILESC[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2ccc(CNC(=O)Nc3ccc(Oc4ccccc4)cc3)cc2)O[C@@H]1CN1CCC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C42H49N3O7/c1-28-37(26-45-24-8-11-36(45)39(47)52-42(2,3)4)50-40(51-38(28)31-16-14-30(27-46)15-17-31)32-18-12-29(13-19-32)25-43-41(48)44-33-20-22-35(23-21-33)49-34-9-6-5-7-10-34/h5-7,9-10,12-23,28,36-38,40,46H,8,11,24-27H2,1-4H3,(H2,43,44,48)/t28-,36-,37+,38?,40+/m0/s1
InChIKeyMZMSDRBCGGGTCD-RJYJXDHJSA-N
XLogP7.89
TPSA118.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.87
LogP ≤ 57.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2S)-1-[[(2S,4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[[(4-phenoxyphenyl)carbamoylamino]methyl]phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

5-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
CID 6705888
tert-butyl (2S)-1-[[(2R,4R,5S,6S)-2-[4-(benzenesulfonamido)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 6705880
tert-butyl 1-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[(2,3,4,5,6-pentafluorobenzoyl)amino]phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 4280397
tert-butyl 1-[[2-[3-[3-[(benzylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 4224210
tert-butyl (2S)-1-[[(2S,4S,5R,6R)-2-[4-[2-[(ethylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 6685629
1-[[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-3-(4-phenoxyphenyl)urea
CID 5113410
tert-butyl 1-[[2-[4-[(2-acetyloxypropanoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 4649392
tert-butyl (2S)-1-[[(2R,4R,5S,6S)-2-[4-(6-acetamidohexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 6705891
tert-butyl (2S)-1-[[(2R,4R,5S,6S)-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 6705889
4-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid
CID 6691300
tert-butyl 1-[[2-[3-(benzenesulfonamido)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 5005514
5-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
CID 6685556

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-[[(2S,4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[[(4-phenoxyphenyl)carbamoylamino]methyl]phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-[[(2S,4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[[(4-phenoxyphenyl)carbamoylamino]methyl]phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate (CID 6685586) is tert-butyl (2S)-1-[[(2S,4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[[(4-phenoxyphenyl)carbamoylamino]methyl]phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-[[(2S,4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[[(4-phenoxyphenyl)carbamoylamino]methyl]phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-[[(2S,4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[[(4-phenoxyphenyl)carbamoylamino]methyl]phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate is C[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2ccc(CNC(=O)Nc3ccc(Oc4ccccc4)cc3)cc2)O[C@@H]1CN1CCC[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-1-[[(2S,4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[[(4-phenoxyphenyl)carbamoylamino]methyl]phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate?
The InChIKey is MZMSDRBCGGGTCD-RJYJXDHJSA-N. The full InChI is InChI=1S/C42H49N3O7/c1-28-37(26-45-24-8-11-36(45)39(47)52-42(2,3)4)50-40(51-38(28)31-16-14-30(27-46)15-17-31)32-18-12-29(13-19-32)25-43-41(48)44-33-20-22-35(23-21-33)49-34-9-6-5-7-10-34/h5-7,9-10,12-23,28,36-38,40,46H,8,11,24-27H2,1-4H3,(H2,43,44,48)/t28-,36-,37+,38?,40+/m0/s1.
What are the key properties of tert-butyl (2S)-1-[[(2S,4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[[(4-phenoxyphenyl)carbamoylamino]methyl]phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-[[(2S,4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[[(4-phenoxyphenyl)carbamoylamino]methyl]phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate has a molecular weight of 707.87 g/mol, XLogP of 7.89, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-[[(2S,4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[[(4-phenoxyphenyl)carbamoylamino]methyl]phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 6685586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).