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

C45H54N4O7 — CID 6678412

IUPACtert-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
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2ccc(-c3cccc(CNC(=O)CCCC(=O)Nc4ccccc4N)c3)cc2)O1
InChIInChI=1S/C45H54N4O7/c1-45(2,3)56-43(53)39-13-8-24-49(39)28-36-26-40(33-18-16-30(29-50)17-19-33)55-44(54-36)34-22-20-32(21-23-34)35-10-6-9-31(25-35)27-47-41(51)14-7-15-42(52)48-38-12-5-4-11-37(38)46/h4-6,9-12,16-23,25,36,39-40,44,50H,7-8,13-15,24,26-29,46H2,1-3H3,(H,47,51)(H,48,52)/t36-,39-,40+,44+/m0/s1
InChIKeyQWMCFJXDVSAXIY-OWGNHNEWSA-N
MW762.95 g/mol
LogP7.20
Rot. Bonds14

About 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

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 (PubChem CID 6678412) has the molecular formula C45H54N4O7 and a molecular weight of 762.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID6678412
Molecular FormulaC45H54N4O7
Molecular Weight762.95 g/mol
Exact Mass762.40
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2ccc(-c3cccc(CNC(=O)CCCC(=O)Nc4ccccc4N)c3)cc2)O1
InChIInChI=1S/C45H54N4O7/c1-45(2,3)56-43(53)39-13-8-24-49(39)28-36-26-40(33-18-16-30(29-50)17-19-33)55-44(54-36)34-22-20-32(21-23-34)35-10-6-9-31(25-35)27-47-41(51)14-7-15-42(52)48-38-12-5-4-11-37(38)46/h4-6,9-12,16-23,25,36,39-40,44,50H,7-8,13-15,24,26-29,46H2,1-3H3,(H,47,51)(H,48,52)/t36-,39-,40+,44+/m0/s1
InChIKeyQWMCFJXDVSAXIY-OWGNHNEWSA-N
XLogP7.20
TPSA152.45 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.95
LogP ≤ 57.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 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-[[(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 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 (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-[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
N'-(2-aminophenyl)-N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide
CID 6672724
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-[[(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)[C@@H]1CCCN1C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2ccc(-c3cccc(CNC(=O)CCCC(=O)Nc4ccccc4N)c3)cc2)O1.
What is the InChIKey of 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?
The InChIKey is QWMCFJXDVSAXIY-OWGNHNEWSA-N. The full InChI is InChI=1S/C45H54N4O7/c1-45(2,3)56-43(53)39-13-8-24-49(39)28-36-26-40(33-18-16-30(29-50)17-19-33)55-44(54-36)34-22-20-32(21-23-34)35-10-6-9-31(25-35)27-47-41(51)14-7-15-42(52)48-38-12-5-4-11-37(38)46/h4-6,9-12,16-23,25,36,39-40,44,50H,7-8,13-15,24,26-29,46H2,1-3H3,(H,47,51)(H,48,52)/t36-,39-,40+,44+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 762.95 g/mol, XLogP of 7.20, 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-[3-[[[5-(2-aminoanilino)-5-oxopentanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 6678412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).