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

C53H73N3O6 — CID 6692871

IUPACmethyl (2S)-2-[[2-[4-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
SMILESCCCCCCCCN(CCCCCCCC)C[C@@H]1O[C@H](c2ccc(-c3ccccc3CNC(=O)N[C@@H](Cc3ccccc3)C(=O)OC)cc2)OC(c2ccc(CO)cc2)[C@@H]1C
InChIInChI=1S/C53H73N3O6/c1-5-7-9-11-13-20-34-56(35-21-14-12-10-8-6-2)38-49-40(3)50(44-28-26-42(39-57)27-29-44)62-52(61-49)45-32-30-43(31-33-45)47-25-19-18-24-46(47)37-54-53(59)55-48(51(58)60-4)36-41-22-16-15-17-23-41/h15-19,22-33,40,48-50,52,57H,5-14,20-21,34-39H2,1-4H3,(H2,54,55,59)/t40-,48+,49+,50?,52+/m1/s1
InChIKeyFDWCOMSMEAWJEQ-QWJFTXHSSA-N
MW848.18 g/mol
LogP11.24
Rot. Bonds26

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

methyl (2S)-2-[[2-[4-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate (PubChem CID 6692871) has the molecular formula C53H73N3O6 and a molecular weight of 848.18 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[4-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[4-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
PubChem CID6692871
Molecular FormulaC53H73N3O6
Molecular Weight848.18 g/mol
Exact Mass847.55
IUPAC Namemethyl (2S)-2-[[2-[4-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
SMILESCCCCCCCCN(CCCCCCCC)C[C@@H]1O[C@H](c2ccc(-c3ccccc3CNC(=O)N[C@@H](Cc3ccccc3)C(=O)OC)cc2)OC(c2ccc(CO)cc2)[C@@H]1C
InChIInChI=1S/C53H73N3O6/c1-5-7-9-11-13-20-34-56(35-21-14-12-10-8-6-2)38-49-40(3)50(44-28-26-42(39-57)27-29-44)62-52(61-49)45-32-30-43(31-33-45)47-25-19-18-24-46(47)37-54-53(59)55-48(51(58)60-4)36-41-22-16-15-17-23-41/h15-19,22-33,40,48-50,52,57H,5-14,20-21,34-39H2,1-4H3,(H2,54,55,59)/t40-,48+,49+,50?,52+/m1/s1
InChIKeyFDWCOMSMEAWJEQ-QWJFTXHSSA-N
XLogP11.24
TPSA109.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.18
LogP ≤ 511.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

methyl 2-[[3-[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
CID 3542960
methyl 2-[[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate
CID 3314717
methyl (2S)-2-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
CID 6683908
N-[[2-[4-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 6692863
methyl (2S)-2-[[2-[4-[(2S,4S,5R,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
CID 6681726
methyl 2-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
CID 3630279
methyl 2-[[2-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
CID 3552223
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 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
[4-[(2S,4R,5R,6S)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[(dioctylamino)methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol
CID 6687106
methyl (2S)-2-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
CID 6683218
methyl (2S)-2-[[2-[4-[(2R,4R,5S,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
CID 6691146

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[4-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[2-[4-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate (CID 6692871) is methyl (2S)-2-[[2-[4-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-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-[[2-[4-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[2-[4-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate is CCCCCCCCN(CCCCCCCC)C[C@@H]1O[C@H](c2ccc(-c3ccccc3CNC(=O)N[C@@H](Cc3ccccc3)C(=O)OC)cc2)OC(c2ccc(CO)cc2)[C@@H]1C.
What is the InChIKey of methyl (2S)-2-[[2-[4-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate?
The InChIKey is FDWCOMSMEAWJEQ-QWJFTXHSSA-N. The full InChI is InChI=1S/C53H73N3O6/c1-5-7-9-11-13-20-34-56(35-21-14-12-10-8-6-2)38-49-40(3)50(44-28-26-42(39-57)27-29-44)62-52(61-49)45-32-30-43(31-33-45)47-25-19-18-24-46(47)37-54-53(59)55-48(51(58)60-4)36-41-22-16-15-17-23-41/h15-19,22-33,40,48-50,52,57H,5-14,20-21,34-39H2,1-4H3,(H2,54,55,59)/t40-,48+,49+,50?,52+/m1/s1.
What are the key properties of methyl (2S)-2-[[2-[4-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate?
methyl (2S)-2-[[2-[4-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate has a molecular weight of 848.18 g/mol, XLogP of 11.24, 26 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[4-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate is sourced from PubChem (CID 6692871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).