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

C40H47N3O6 — CID 6689606

IUPACmethyl (2S)-2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)NCc1ccc([C@@H]2OC(c3ccc(CO)cc3)[C@H](C)[C@H](CN(C)[C@@H](C)c3ccccc3)O2)cc1
InChIInChI=1S/C40H47N3O6/c1-27-36(25-43(3)28(2)32-13-9-6-10-14-32)48-39(49-37(27)33-19-17-31(26-44)18-20-33)34-21-15-30(16-22-34)24-41-40(46)42-35(38(45)47-4)23-29-11-7-5-8-12-29/h5-22,27-28,35-37,39,44H,23-26H2,1-4H3,(H2,41,42,46)/t27-,28+,35+,36+,37?,39+/m1/s1
InChIKeyPLABBEWAVADAOD-IDKIPTFUSA-N
MW665.83 g/mol
LogP6.25
Rot. Bonds13

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

methyl (2S)-2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]-3-phenylpropanoate (PubChem CID 6689606) has the molecular formula C40H47N3O6 and a molecular weight of 665.83 g/mol. Its IUPAC name is methyl (2S)-2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
PubChem CID6689606
Molecular FormulaC40H47N3O6
Molecular Weight665.83 g/mol
Exact Mass665.35
IUPAC Namemethyl (2S)-2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)NCc1ccc([C@@H]2OC(c3ccc(CO)cc3)[C@H](C)[C@H](CN(C)[C@@H](C)c3ccccc3)O2)cc1
InChIInChI=1S/C40H47N3O6/c1-27-36(25-43(3)28(2)32-13-9-6-10-14-32)48-39(49-37(27)33-19-17-31(26-44)18-20-33)34-21-15-30(16-22-34)24-41-40(46)42-35(38(45)47-4)23-29-11-7-5-8-12-29/h5-22,27-28,35-37,39,44H,23-26H2,1-4H3,(H2,41,42,46)/t27-,28+,35+,36+,37?,39+/m1/s1
InChIKeyPLABBEWAVADAOD-IDKIPTFUSA-N
XLogP6.25
TPSA109.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.83
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

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
methyl (2S)-2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
CID 6690985
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
methyl (2S)-2-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
CID 6685953
methyl (2S)-2-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
CID 6685148
methyl (2S)-2-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate
CID 6704728
2,2,2-trichloro-N-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide
CID 4156204
N-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide
CID 6683846
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-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
CID 6682600
methyl (2S)-2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
CID 6687767
methyl (2S)-2-[[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate
CID 6691652

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]-3-phenylpropanoate (CID 6689606) is methyl (2S)-2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)NCc1ccc([C@@H]2OC(c3ccc(CO)cc3)[C@H](C)[C@H](CN(C)[C@@H](C)c3ccccc3)O2)cc1.
What is the InChIKey of methyl (2S)-2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]-3-phenylpropanoate?
The InChIKey is PLABBEWAVADAOD-IDKIPTFUSA-N. The full InChI is InChI=1S/C40H47N3O6/c1-27-36(25-43(3)28(2)32-13-9-6-10-14-32)48-39(49-37(27)33-19-17-31(26-44)18-20-33)34-21-15-30(16-22-34)24-41-40(46)42-35(38(45)47-4)23-29-11-7-5-8-12-29/h5-22,27-28,35-37,39,44H,23-26H2,1-4H3,(H2,41,42,46)/t27-,28+,35+,36+,37?,39+/m1/s1.
What are the key properties of methyl (2S)-2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]-3-phenylpropanoate?
methyl (2S)-2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]-3-phenylpropanoate has a molecular weight of 665.83 g/mol, XLogP of 6.25, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]-3-phenylpropanoate is sourced from PubChem (CID 6689606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).