methyl (2S)-2-[[3-[4-[(2S,4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate

C44H44N4O6 — CID 6683310

IUPACmethyl (2S)-2-[[3-[4-[(2S,4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)NCc1cccc(-c2ccc([C@@H]3O[C@H](Cn4cnc5ccccc54)[C@H](C)[C@H](c4ccc(CO)cc4)O3)cc2)c1
InChIInChI=1S/C44H44N4O6/c1-29-40(26-48-28-46-37-13-6-7-14-39(37)48)53-43(54-41(29)34-17-15-31(27-49)16-18-34)35-21-19-33(20-22-35)36-12-8-11-32(23-36)25-45-44(51)47-38(42(50)52-2)24-30-9-4-3-5-10-30/h3-23,28-29,38,40-41,43,49H,24-27H2,1-2H3,(H2,45,47,51)/t29-,38-,40+,41+,43+/m0/s1
InChIKeyNQKYCLRKDDRYRC-JOSGNNOOSA-N
MW724.86 g/mol
LogP7.27
Rot. Bonds12

About methyl (2S)-2-[[3-[4-[(2S,4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate

methyl (2S)-2-[[3-[4-[(2S,4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate (PubChem CID 6683310) has the molecular formula C44H44N4O6 and a molecular weight of 724.86 g/mol. Its IUPAC name is methyl (2S)-2-[[3-[4-[(2S,4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[3-[4-[(2S,4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
PubChem CID6683310
Molecular FormulaC44H44N4O6
Molecular Weight724.86 g/mol
Exact Mass724.33
IUPAC Namemethyl (2S)-2-[[3-[4-[(2S,4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)NCc1cccc(-c2ccc([C@@H]3O[C@H](Cn4cnc5ccccc54)[C@H](C)[C@H](c4ccc(CO)cc4)O3)cc2)c1
InChIInChI=1S/C44H44N4O6/c1-29-40(26-48-28-46-37-13-6-7-14-39(37)48)53-43(54-41(29)34-17-15-31(27-49)16-18-34)35-21-19-33(20-22-35)36-12-8-11-32(23-36)25-45-44(51)47-38(42(50)52-2)24-30-9-4-3-5-10-30/h3-23,28-29,38,40-41,43,49H,24-27H2,1-2H3,(H2,45,47,51)/t29-,38-,40+,41+,43+/m0/s1
InChIKeyNQKYCLRKDDRYRC-JOSGNNOOSA-N
XLogP7.27
TPSA123.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.86
LogP ≤ 57.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl (2S)-2-[[3-[4-[(2S,4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate with MolForge

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Related Compounds

1-[[4-[(4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea
CID 6680208
N-[[3-[4-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,2,2-trichloroacetamide
CID 4148656
1-[[3-[4-[(2S,4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea
CID 6683311
methyl (2S)-2-[[3-[4-[(2S,4S,5R,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
CID 6685723
methyl (2S)-2-[[3-[4-[(2R,4R,5S,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
CID 6691813
methyl (2S)-2-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
CID 6688365
ethyl 2-[[3-[3-[(2R,4R,5S,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate
CID 6689099
N-[[3-[3-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 4685827
methyl 2-[[2-[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
CID 5065622
N-[[3-[3-[(2R,4R,5S,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,2,2-trichloroacetamide
CID 6689083
methyl (2S)-2-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
CID 6689629
1-[[4-[(4S,5S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea
CID 6680868

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[3-[4-[(2S,4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[3-[4-[(2S,4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate (CID 6683310) is methyl (2S)-2-[[3-[4-[(2S,4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[3-[4-[(2S,4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[3-[4-[(2S,4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)NCc1cccc(-c2ccc([C@@H]3O[C@H](Cn4cnc5ccccc54)[C@H](C)[C@H](c4ccc(CO)cc4)O3)cc2)c1.
What is the InChIKey of methyl (2S)-2-[[3-[4-[(2S,4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate?
The InChIKey is NQKYCLRKDDRYRC-JOSGNNOOSA-N. The full InChI is InChI=1S/C44H44N4O6/c1-29-40(26-48-28-46-37-13-6-7-14-39(37)48)53-43(54-41(29)34-17-15-31(27-49)16-18-34)35-21-19-33(20-22-35)36-12-8-11-32(23-36)25-45-44(51)47-38(42(50)52-2)24-30-9-4-3-5-10-30/h3-23,28-29,38,40-41,43,49H,24-27H2,1-2H3,(H2,45,47,51)/t29-,38-,40+,41+,43+/m0/s1.
What are the key properties of methyl (2S)-2-[[3-[4-[(2S,4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate?
methyl (2S)-2-[[3-[4-[(2S,4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate has a molecular weight of 724.86 g/mol, XLogP of 7.27, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[3-[4-[(2S,4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate is sourced from PubChem (CID 6683310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).