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

C43H51N3O6 — CID 6699715

IUPACmethyl (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
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)NCc1cccc(-c2cccc([C@H]3O[C@@H](CN4CCCCCCC4)C[C@@H](c4ccc(CO)cc4)O3)c2)c1
InChIInChI=1S/C43H51N3O6/c1-50-41(48)39(25-31-12-6-5-7-13-31)45-43(49)44-28-33-14-10-15-35(24-33)36-16-11-17-37(26-36)42-51-38(29-46-22-8-3-2-4-9-23-46)27-40(52-42)34-20-18-32(30-47)19-21-34/h5-7,10-21,24,26,38-40,42,47H,2-4,8-9,22-23,25,27-30H2,1H3,(H2,44,45,49)/t38-,39+,40+,42+/m1/s1
InChIKeyQNAUMBPRZSXSCQ-KHLKQNJQSA-N
MW705.90 g/mol
LogP7.24
Rot. Bonds12

About 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

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 (PubChem CID 6699715) has the molecular formula C43H51N3O6 and a molecular weight of 705.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID6699715
Molecular FormulaC43H51N3O6
Molecular Weight705.90 g/mol
Exact Mass705.38
IUPAC Namemethyl (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
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)NCc1cccc(-c2cccc([C@H]3O[C@@H](CN4CCCCCCC4)C[C@@H](c4ccc(CO)cc4)O3)c2)c1
InChIInChI=1S/C43H51N3O6/c1-50-41(48)39(25-31-12-6-5-7-13-31)45-43(49)44-28-33-14-10-15-35(24-33)36-16-11-17-37(26-36)42-51-38(29-46-22-8-3-2-4-9-23-46)27-40(52-42)34-20-18-32(30-47)19-21-34/h5-7,10-21,24,26,38-40,42,47H,2-4,8-9,22-23,25,27-30H2,1H3,(H2,44,45,49)/t38-,39+,40+,42+/m1/s1
InChIKeyQNAUMBPRZSXSCQ-KHLKQNJQSA-N
XLogP7.24
TPSA109.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.90
LogP ≤ 57.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
methyl (2S)-2-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
CID 6698813
methyl (2S)-2-[[3-[4-[(2S,4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
CID 6697912
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
N-[[3-[3-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 6699708
1-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea
CID 6693340
methyl (2S)-2-[[3-[3-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
CID 6696858
methyl (2S)-2-[[3-[3-[(2R,4R,6S)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
CID 6700482
methyl (2S)-2-[[3-[3-[(2R,4R,6S)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
CID 6703782
methyl (2S)-2-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
CID 6693845
methyl 2-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
CID 5046823
1-benzyl-3-[[3-[3-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 6702575

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@H](Cc1ccccc1)NC(=O)NCc1cccc(-c2cccc([C@H]3O[C@@H](CN4CCCCCCC4)C[C@@H](c4ccc(CO)cc4)O3)c2)c1.
What is the InChIKey of 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?
The InChIKey is QNAUMBPRZSXSCQ-KHLKQNJQSA-N. The full InChI is InChI=1S/C43H51N3O6/c1-50-41(48)39(25-31-12-6-5-7-13-31)45-43(49)44-28-33-14-10-15-35(24-33)36-16-11-17-37(26-36)42-51-38(29-46-22-8-3-2-4-9-23-46)27-40(52-42)34-20-18-32(30-47)19-21-34/h5-7,10-21,24,26,38-40,42,47H,2-4,8-9,22-23,25,27-30H2,1H3,(H2,44,45,49)/t38-,39+,40+,42+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 705.90 g/mol, XLogP of 7.24, 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-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate is sourced from PubChem (CID 6699715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).