methyl (2S)-2-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate

C46H55N3O6 — CID 6695868

IUPACmethyl (2S)-2-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)NCc1cccc(-c2cccc([C@@H]3O[C@H](CN4CC5(C)CC4CC(C)(C)C5)C[C@H](c4ccc(CO)cc4)O3)c2)c1
InChIInChI=1S/C46H55N3O6/c1-45(2)24-38-25-46(3,29-45)30-49(38)27-39-23-41(34-18-16-32(28-50)17-19-34)55-43(54-39)37-15-9-14-36(22-37)35-13-8-12-33(20-35)26-47-44(52)48-40(42(51)53-4)21-31-10-6-5-7-11-31/h5-20,22,38-41,43,50H,21,23-30H2,1-4H3,(H2,47,48,52)/t38?,39-,40-,41+,43+,46?/m0/s1
InChIKeyAWPBURHHLHHICS-VVIOIVKUSA-N
MW745.96 g/mol
LogP7.88
Rot. Bonds12

About methyl (2S)-2-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate

methyl (2S)-2-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate (PubChem CID 6695868) has the molecular formula C46H55N3O6 and a molecular weight of 745.96 g/mol. Its IUPAC name is methyl (2S)-2-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
PubChem CID6695868
Molecular FormulaC46H55N3O6
Molecular Weight745.96 g/mol
Exact Mass745.41
IUPAC Namemethyl (2S)-2-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)NCc1cccc(-c2cccc([C@@H]3O[C@H](CN4CC5(C)CC4CC(C)(C)C5)C[C@H](c4ccc(CO)cc4)O3)c2)c1
InChIInChI=1S/C46H55N3O6/c1-45(2)24-38-25-46(3,29-45)30-49(38)27-39-23-41(34-18-16-32(28-50)17-19-34)55-43(54-39)37-15-9-14-36(22-37)35-13-8-12-33(20-35)26-47-44(52)48-40(42(51)53-4)21-31-10-6-5-7-11-31/h5-20,22,38-41,43,50H,21,23-30H2,1-4H3,(H2,47,48,52)/t38?,39-,40-,41+,43+,46?/m0/s1
InChIKeyAWPBURHHLHHICS-VVIOIVKUSA-N
XLogP7.88
TPSA109.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.96
LogP ≤ 57.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-2-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S)-2-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
CID 6695802
1-ethyl-3-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 6695866
4-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid
CID 6695862
prop-2-enyl N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate
CID 4990761
prop-2-enyl N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate
CID 6695851
methyl (2S)-2-[[3-[3-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
CID 6699715
N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide
CID 6695855
N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 6701311
6-acetamido-N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide
CID 6695865
[(2S)-1-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate
CID 6701304
5-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid
CID 6674090
methyl 2-[[3-[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
CID 5224955

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate (CID 6695868) is methyl (2S)-2-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)NCc1cccc(-c2cccc([C@@H]3O[C@H](CN4CC5(C)CC4CC(C)(C)C5)C[C@H](c4ccc(CO)cc4)O3)c2)c1.
What is the InChIKey of methyl (2S)-2-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate?
The InChIKey is AWPBURHHLHHICS-VVIOIVKUSA-N. The full InChI is InChI=1S/C46H55N3O6/c1-45(2)24-38-25-46(3,29-45)30-49(38)27-39-23-41(34-18-16-32(28-50)17-19-34)55-43(54-39)37-15-9-14-36(22-37)35-13-8-12-33(20-35)26-47-44(52)48-40(42(51)53-4)21-31-10-6-5-7-11-31/h5-20,22,38-41,43,50H,21,23-30H2,1-4H3,(H2,47,48,52)/t38?,39-,40-,41+,43+,46?/m0/s1.
What are the key properties of methyl (2S)-2-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate?
methyl (2S)-2-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate has a molecular weight of 745.96 g/mol, XLogP of 7.88, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate is sourced from PubChem (CID 6695868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).