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

C43H51N3O7 — CID 6683126

IUPACmethyl (2S)-2-[[3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
SMILESCOC[C@@H]1CCCN1C[C@H]1O[C@@H](c2cccc(-c3cccc(CNC(=O)N[C@@H](Cc4ccccc4)C(=O)OC)c3)c2)OC(c2ccc(CO)cc2)[C@H]1C
InChIInChI=1S/C43H51N3O7/c1-29-39(26-46-21-9-16-37(46)28-50-2)52-42(53-40(29)33-19-17-31(27-47)18-20-33)36-15-8-14-35(24-36)34-13-7-12-32(22-34)25-44-43(49)45-38(41(48)51-3)23-30-10-5-4-6-11-30/h4-8,10-15,17-20,22,24,29,37-40,42,47H,9,16,21,23,25-28H2,1-3H3,(H2,44,45,49)/t29-,37-,38-,39+,40?,42+/m0/s1
InChIKeyMZLBPEZHOYBYAU-NBTNJUAFSA-N
MW721.90 g/mol
LogP6.33
Rot. Bonds14

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

methyl (2S)-2-[[3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate (PubChem CID 6683126) has the molecular formula C43H51N3O7 and a molecular weight of 721.90 g/mol. Its IUPAC name is methyl (2S)-2-[[3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
PubChem CID6683126
Molecular FormulaC43H51N3O7
Molecular Weight721.90 g/mol
Exact Mass721.37
IUPAC Namemethyl (2S)-2-[[3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
SMILESCOC[C@@H]1CCCN1C[C@H]1O[C@@H](c2cccc(-c3cccc(CNC(=O)N[C@@H](Cc4ccccc4)C(=O)OC)c3)c2)OC(c2ccc(CO)cc2)[C@H]1C
InChIInChI=1S/C43H51N3O7/c1-29-39(26-46-21-9-16-37(46)28-50-2)52-42(53-40(29)33-19-17-31(27-47)18-20-33)36-15-8-14-35(24-36)34-13-7-12-32(22-34)25-44-43(49)45-38(41(48)51-3)23-30-10-5-4-6-11-30/h4-8,10-15,17-20,22,24,29,37-40,42,47H,9,16,21,23,25-28H2,1-3H3,(H2,44,45,49)/t29-,37-,38-,39+,40?,42+/m0/s1
InChIKeyMZLBPEZHOYBYAU-NBTNJUAFSA-N
XLogP6.33
TPSA118.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.90
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

methyl (2S)-2-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
CID 6683057
tert-butyl 1-[[6-[4-(hydroxymethyl)phenyl]-2-[3-[3-[[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoylamino]methyl]phenyl]phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 4145027
1-(1-adamantyl)-3-[[3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 6683128
5-[[3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid
CID 6683120
methyl (2S)-2-[[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate
CID 6687974
1-benzyl-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea
CID 4143993
N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 3641611
N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide
CID 3319208
methyl 2-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
CID 3537981
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-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate
CID 6704156
methyl (2S)-2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate
CID 6705256

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate (CID 6683126) is methyl (2S)-2-[[3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate is COC[C@@H]1CCCN1C[C@H]1O[C@@H](c2cccc(-c3cccc(CNC(=O)N[C@@H](Cc4ccccc4)C(=O)OC)c3)c2)OC(c2ccc(CO)cc2)[C@H]1C.
What is the InChIKey of methyl (2S)-2-[[3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate?
The InChIKey is MZLBPEZHOYBYAU-NBTNJUAFSA-N. The full InChI is InChI=1S/C43H51N3O7/c1-29-39(26-46-21-9-16-37(46)28-50-2)52-42(53-40(29)33-19-17-31(27-47)18-20-33)36-15-8-14-35(24-36)34-13-7-12-32(22-34)25-44-43(49)45-38(41(48)51-3)23-30-10-5-4-6-11-30/h4-8,10-15,17-20,22,24,29,37-40,42,47H,9,16,21,23,25-28H2,1-3H3,(H2,44,45,49)/t29-,37-,38-,39+,40?,42+/m0/s1.
What are the key properties of methyl (2S)-2-[[3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate?
methyl (2S)-2-[[3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate has a molecular weight of 721.90 g/mol, XLogP of 6.33, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate is sourced from PubChem (CID 6683126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).