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

C40H52N4O7 — CID 6678403

IUPACtert-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
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2ccc(CNC(=O)CCCCC(=O)Nc3ccccc3N)cc2)O1
InChIInChI=1S/C40H52N4O7/c1-40(2,3)51-38(48)34-11-8-22-44(34)25-31-23-35(29-18-16-28(26-45)17-19-29)50-39(49-31)30-20-14-27(15-21-30)24-42-36(46)12-6-7-13-37(47)43-33-10-5-4-9-32(33)41/h4-5,9-10,14-21,31,34-35,39,45H,6-8,11-13,22-26,41H2,1-3H3,(H,42,46)(H,43,47)/t31-,34-,35+,39+/m0/s1
InChIKeyQPIKDGGVHOGLGF-MACSUIFHSA-N
MW700.88 g/mol
LogP5.93
Rot. Bonds14

About 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

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 (PubChem CID 6678403) has the molecular formula C40H52N4O7 and a molecular weight of 700.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID6678403
Molecular FormulaC40H52N4O7
Molecular Weight700.88 g/mol
Exact Mass700.38
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2ccc(CNC(=O)CCCCC(=O)Nc3ccccc3N)cc2)O1
InChIInChI=1S/C40H52N4O7/c1-40(2,3)51-38(48)34-11-8-22-44(34)25-31-23-35(29-18-16-28(26-45)17-19-29)50-39(49-31)30-20-14-27(15-21-30)24-42-36(46)12-6-7-13-37(47)43-33-10-5-4-9-32(33)41/h4-5,9-10,14-21,31,34-35,39,45H,6-8,11-13,22-26,41H2,1-3H3,(H,42,46)(H,43,47)/t31-,34-,35+,39+/m0/s1
InChIKeyQPIKDGGVHOGLGF-MACSUIFHSA-N
XLogP5.93
TPSA152.45 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.88
LogP ≤ 55.93
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'}

Analyze 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 with MolForge

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Related Compounds

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-[[6-(2-aminoanilino)-6-oxohexanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 4551625
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-[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 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-[[(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
N'-(2-aminophenyl)-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]hexanediamide
CID 4650364
N'-(2-aminophenyl)-N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide
CID 6673222
N'-(2-aminophenyl)-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide
CID 6677758
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)[C@@H]1CCCN1C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2ccc(CNC(=O)CCCCC(=O)Nc3ccccc3N)cc2)O1.
What is the InChIKey of 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?
The InChIKey is QPIKDGGVHOGLGF-MACSUIFHSA-N. The full InChI is InChI=1S/C40H52N4O7/c1-40(2,3)51-38(48)34-11-8-22-44(34)25-31-23-35(29-18-16-28(26-45)17-19-29)50-39(49-31)30-20-14-27(15-21-30)24-42-36(46)12-6-7-13-37(47)43-33-10-5-4-9-32(33)41/h4-5,9-10,14-21,31,34-35,39,45H,6-8,11-13,22-26,41H2,1-3H3,(H,42,46)(H,43,47)/t31-,34-,35+,39+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 700.88 g/mol, XLogP of 5.93, 14 rotatable bonds, 4 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-[[[6-(2-aminoanilino)-6-oxohexanoyl]amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 6678403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).