methyl (2S)-2-[[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate

C42H45N3O6 — CID 6697210

IUPACmethyl (2S)-2-[[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1cccc([C@@H]2O[C@H](CN(C)[C@H](C)c3ccc4ccccc4c3)C[C@H](c3ccc(CO)cc3)O2)c1
InChIInChI=1S/C42H45N3O6/c1-28(33-21-20-31-12-7-8-13-34(31)23-33)45(2)26-37-25-39(32-18-16-30(27-46)17-19-32)51-41(50-37)35-14-9-15-36(24-35)43-42(48)44-38(40(47)49-3)22-29-10-5-4-6-11-29/h4-21,23-24,28,37-39,41,46H,22,25-27H2,1-3H3,(H2,43,44,48)/t28-,37+,38+,39-,41-/m1/s1
InChIKeyMNCKLSQRTJSSSP-QJQAGHRRSA-N
MW687.84 g/mol
LogP7.48
Rot. Bonds12

About methyl (2S)-2-[[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate

methyl (2S)-2-[[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate (PubChem CID 6697210) has the molecular formula C42H45N3O6 and a molecular weight of 687.84 g/mol. Its IUPAC name is methyl (2S)-2-[[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate
PubChem CID6697210
Molecular FormulaC42H45N3O6
Molecular Weight687.84 g/mol
Exact Mass687.33
IUPAC Namemethyl (2S)-2-[[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1cccc([C@@H]2O[C@H](CN(C)[C@H](C)c3ccc4ccccc4c3)C[C@H](c3ccc(CO)cc3)O2)c1
InChIInChI=1S/C42H45N3O6/c1-28(33-21-20-31-12-7-8-13-34(31)23-33)45(2)26-37-25-39(32-18-16-30(27-46)17-19-32)51-41(50-37)35-14-9-15-36(24-35)43-42(48)44-38(40(47)49-3)22-29-10-5-4-6-11-29/h4-21,23-24,28,37-39,41,46H,22,25-27H2,1-3H3,(H2,43,44,48)/t28-,37+,38+,39-,41-/m1/s1
InChIKeyMNCKLSQRTJSSSP-QJQAGHRRSA-N
XLogP7.48
TPSA109.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.84
LogP ≤ 57.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-2-[[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate with MolForge

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Related Compounds

methyl (2S)-2-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
CID 6702726
methyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate
CID 3363956
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
methyl (2S)-2-[[3-[(2R,4R,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate
CID 6702814
N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]benzamide
CID 6702689
methyl (2S)-2-[[3-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate
CID 6698308
1-benzyl-3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]urea
CID 6708073
N'-hydroxy-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide
CID 6674994
N'-hydroxy-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]pentanediamide
CID 4553890
1-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea
CID 5012426
methyl (2S)-2-[[4-[(2S,4S,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate
CID 6706559
methyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate
CID 4998881

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate (CID 6697210) is methyl (2S)-2-[[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1cccc([C@@H]2O[C@H](CN(C)[C@H](C)c3ccc4ccccc4c3)C[C@H](c3ccc(CO)cc3)O2)c1.
What is the InChIKey of methyl (2S)-2-[[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate?
The InChIKey is MNCKLSQRTJSSSP-QJQAGHRRSA-N. The full InChI is InChI=1S/C42H45N3O6/c1-28(33-21-20-31-12-7-8-13-34(31)23-33)45(2)26-37-25-39(32-18-16-30(27-46)17-19-32)51-41(50-37)35-14-9-15-36(24-35)43-42(48)44-38(40(47)49-3)22-29-10-5-4-6-11-29/h4-21,23-24,28,37-39,41,46H,22,25-27H2,1-3H3,(H2,43,44,48)/t28-,37+,38+,39-,41-/m1/s1.
What are the key properties of methyl (2S)-2-[[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate?
methyl (2S)-2-[[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate has a molecular weight of 687.84 g/mol, XLogP of 7.48, 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-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate is sourced from PubChem (CID 6697210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).