tert-butyl 1-[[2-[4-[[6-(2-aminoanilino)-6-oxohexanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate

C39H50N4O7 — CID 4551625

IUPACtert-butyl 1-[[2-[4-[[6-(2-aminoanilino)-6-oxohexanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CCCN1CC1CC(c2ccc(CO)cc2)OC(c2ccc(NC(=O)CCCCC(=O)Nc3ccccc3N)cc2)O1
InChIInChI=1S/C39H50N4O7/c1-39(2,3)50-37(47)33-11-8-22-43(33)24-30-23-34(27-16-14-26(25-44)15-17-27)49-38(48-30)28-18-20-29(21-19-28)41-35(45)12-6-7-13-36(46)42-32-10-5-4-9-31(32)40/h4-5,9-10,14-21,30,33-34,38,44H,6-8,11-13,22-25,40H2,1-3H3,(H,41,45)(H,42,46)
InChIKeyLSHOLYIYNZNBHN-UHFFFAOYSA-N
MW686.85 g/mol
LogP6.25
Rot. Bonds13

About tert-butyl 1-[[2-[4-[[6-(2-aminoanilino)-6-oxohexanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate

tert-butyl 1-[[2-[4-[[6-(2-aminoanilino)-6-oxohexanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate (PubChem CID 4551625) has the molecular formula C39H50N4O7 and a molecular weight of 686.85 g/mol. Its IUPAC name is tert-butyl 1-[[2-[4-[[6-(2-aminoanilino)-6-oxohexanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[[2-[4-[[6-(2-aminoanilino)-6-oxohexanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
PubChem CID4551625
Molecular FormulaC39H50N4O7
Molecular Weight686.85 g/mol
Exact Mass686.37
IUPAC Nametert-butyl 1-[[2-[4-[[6-(2-aminoanilino)-6-oxohexanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CCCN1CC1CC(c2ccc(CO)cc2)OC(c2ccc(NC(=O)CCCCC(=O)Nc3ccccc3N)cc2)O1
InChIInChI=1S/C39H50N4O7/c1-39(2,3)50-37(47)33-11-8-22-43(33)24-30-23-34(27-16-14-26(25-44)15-17-27)49-38(48-30)28-18-20-29(21-19-28)41-35(45)12-6-7-13-36(46)42-32-10-5-4-9-31(32)40/h4-5,9-10,14-21,30,33-34,38,44H,6-8,11-13,22-25,40H2,1-3H3,(H,41,45)(H,42,46)
InChIKeyLSHOLYIYNZNBHN-UHFFFAOYSA-N
XLogP6.25
TPSA152.45 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.85
LogP ≤ 56.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-1-[[(2S,4S,6R)-2-[4-[[8-(2-aminoanilino)-8-oxooctanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 6678397
tert-butyl (2S)-1-[[(2S,4S,6R)-2-[4-[[[6-(2-aminoanilino)-6-oxohexanoyl]amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 6678403
tert-butyl (2S)-1-[[(2R,4R,6S)-2-[4-[[[6-(2-aminoanilino)-6-oxohexanoyl]amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 6674803
tert-butyl 1-[[2-[4-[[[5-(2-aminoanilino)-5-oxopentanoyl]amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 5114217
tert-butyl 1-[[2-[4-[2-[[[7-(2-aminoanilino)-7-oxoheptanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 5020269
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-[[(2R,4R,6S)-2-[3-[3-[[[6-(2-aminoanilino)-6-oxohexanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 6674839
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
tert-butyl (2S)-1-[[(2R,4R,6S)-2-[4-(6-acetamidohexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 6708004
N'-(2-aminophenyl)-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide
CID 6672703
N'-(2-aminophenyl)-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]pentanediamide
CID 6672700
8-[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]anilino]-8-oxooctanoic acid
CID 6678383

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[[2-[4-[[6-(2-aminoanilino)-6-oxohexanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl 1-[[2-[4-[[6-(2-aminoanilino)-6-oxohexanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate (CID 4551625) is tert-butyl 1-[[2-[4-[[6-(2-aminoanilino)-6-oxohexanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl 1-[[2-[4-[[6-(2-aminoanilino)-6-oxohexanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl 1-[[2-[4-[[6-(2-aminoanilino)-6-oxohexanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)C1CCCN1CC1CC(c2ccc(CO)cc2)OC(c2ccc(NC(=O)CCCCC(=O)Nc3ccccc3N)cc2)O1.
What is the InChIKey of tert-butyl 1-[[2-[4-[[6-(2-aminoanilino)-6-oxohexanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate?
The InChIKey is LSHOLYIYNZNBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50N4O7/c1-39(2,3)50-37(47)33-11-8-22-43(33)24-30-23-34(27-16-14-26(25-44)15-17-27)49-38(48-30)28-18-20-29(21-19-28)41-35(45)12-6-7-13-36(46)42-32-10-5-4-9-31(32)40/h4-5,9-10,14-21,30,33-34,38,44H,6-8,11-13,22-25,40H2,1-3H3,(H,41,45)(H,42,46).
What are the key properties of tert-butyl 1-[[2-[4-[[6-(2-aminoanilino)-6-oxohexanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate?
tert-butyl 1-[[2-[4-[[6-(2-aminoanilino)-6-oxohexanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate has a molecular weight of 686.85 g/mol, XLogP of 6.25, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[[2-[4-[[6-(2-aminoanilino)-6-oxohexanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 4551625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).