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

C46H56N4O7 — CID 6674839

IUPACtert-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
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2cccc(-c3cccc(CNC(=O)CCCCC(=O)Nc4ccccc4N)c3)c2)O1
InChIInChI=1S/C46H56N4O7/c1-46(2,3)57-44(54)40-17-10-24-50(40)29-37-27-41(33-22-20-31(30-51)21-23-33)56-45(55-37)36-14-9-13-35(26-36)34-12-8-11-32(25-34)28-48-42(52)18-6-7-19-43(53)49-39-16-5-4-15-38(39)47/h4-5,8-9,11-16,20-23,25-26,37,40-41,45,51H,6-7,10,17-19,24,27-30,47H2,1-3H3,(H,48,52)(H,49,53)/t37-,40+,41+,45+/m1/s1
InChIKeyFJWHOSGNRKZKEQ-XYVGNWEOSA-N
MW776.97 g/mol
LogP7.59
Rot. Bonds15

About 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

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 (PubChem CID 6674839) has the molecular formula C46H56N4O7 and a molecular weight of 776.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID6674839
Molecular FormulaC46H56N4O7
Molecular Weight776.97 g/mol
Exact Mass776.41
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2cccc(-c3cccc(CNC(=O)CCCCC(=O)Nc4ccccc4N)c3)c2)O1
InChIInChI=1S/C46H56N4O7/c1-46(2,3)57-44(54)40-17-10-24-50(40)29-37-27-41(33-22-20-31(30-51)21-23-33)56-45(55-37)36-14-9-13-35(26-36)34-12-8-11-32(25-34)28-48-42(52)18-6-7-19-43(53)49-39-16-5-4-15-38(39)47/h4-5,8-9,11-16,20-23,25-26,37,40-41,45,51H,6-7,10,17-19,24,27-30,47H2,1-3H3,(H,48,52)(H,49,53)/t37-,40+,41+,45+/m1/s1
InChIKeyFJWHOSGNRKZKEQ-XYVGNWEOSA-N
XLogP7.59
TPSA152.45 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.97
LogP ≤ 57.59
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-[[(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 with MolForge

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Related Compounds

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
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
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
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-[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 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-[[8-(2-aminoanilino)-8-oxooctanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 6678397
N'-(2-aminophenyl)-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide
CID 3332714
N'-(2-aminophenyl)-N-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide
CID 6673252

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)[C@@H]1CCCN1C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2cccc(-c3cccc(CNC(=O)CCCCC(=O)Nc4ccccc4N)c3)c2)O1.
What is the InChIKey of 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?
The InChIKey is FJWHOSGNRKZKEQ-XYVGNWEOSA-N. The full InChI is InChI=1S/C46H56N4O7/c1-46(2,3)57-44(54)40-17-10-24-50(40)29-37-27-41(33-22-20-31(30-51)21-23-33)56-45(55-37)36-14-9-13-35(26-36)34-12-8-11-32(25-34)28-48-42(52)18-6-7-19-43(53)49-39-16-5-4-15-38(39)47/h4-5,8-9,11-16,20-23,25-26,37,40-41,45,51H,6-7,10,17-19,24,27-30,47H2,1-3H3,(H,48,52)(H,49,53)/t37-,40+,41+,45+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 776.97 g/mol, XLogP of 7.59, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6674839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).