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

C37H46N2O7 — CID 6683120

IUPAC5-[[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
SMILESCOC[C@@H]1CCCN1C[C@H]1O[C@@H](c2cccc(-c3cccc(CNC(=O)CCCC(=O)O)c3)c2)OC(c2ccc(CO)cc2)[C@H]1C
InChIInChI=1S/C37H46N2O7/c1-25-33(22-39-18-6-11-32(39)24-44-2)45-37(46-36(25)28-16-14-26(23-40)15-17-28)31-10-4-9-30(20-31)29-8-3-7-27(19-29)21-38-34(41)12-5-13-35(42)43/h3-4,7-10,14-17,19-20,25,32-33,36-37,40H,5-6,11-13,18,21-24H2,1-2H3,(H,38,41)(H,42,43)/t25-,32-,33+,36?,37+/m0/s1
InChIKeyGBBDEQITVKVARR-MCLRWYRYSA-N
MW630.78 g/mol
LogP5.62
Rot. Bonds14

About 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

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 (PubChem CID 6683120) has the molecular formula C37H46N2O7 and a molecular weight of 630.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[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
PubChem CID6683120
Molecular FormulaC37H46N2O7
Molecular Weight630.78 g/mol
Exact Mass630.33
IUPAC Name5-[[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
SMILESCOC[C@@H]1CCCN1C[C@H]1O[C@@H](c2cccc(-c3cccc(CNC(=O)CCCC(=O)O)c3)c2)OC(c2ccc(CO)cc2)[C@H]1C
InChIInChI=1S/C37H46N2O7/c1-25-33(22-39-18-6-11-32(39)24-44-2)45-37(46-36(25)28-16-14-26(23-40)15-17-28)31-10-4-9-30(20-31)29-8-3-7-27(19-29)21-38-34(41)12-5-13-35(42)43/h3-4,7-10,14-17,19-20,25,32-33,36-37,40H,5-6,11-13,18,21-24H2,1-2H3,(H,38,41)(H,42,43)/t25-,32-,33+,36?,37+/m0/s1
InChIKeyGBBDEQITVKVARR-MCLRWYRYSA-N
XLogP5.62
TPSA117.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.78
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
8-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid
CID 6676859
5-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid
CID 3636863
5-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
CID 3357707
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
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
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
prop-2-enyl N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate
CID 4197931
N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 3319210
6-acetamido-N-[[3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide
CID 6684618
6-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid
CID 6676829
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]methyl]isoindole-1,3-dione
CID 6683121

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC[C@@H]1CCCN1C[C@H]1O[C@@H](c2cccc(-c3cccc(CNC(=O)CCCC(=O)O)c3)c2)OC(c2ccc(CO)cc2)[C@H]1C.
What is the InChIKey of 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?
The InChIKey is GBBDEQITVKVARR-MCLRWYRYSA-N. The full InChI is InChI=1S/C37H46N2O7/c1-25-33(22-39-18-6-11-32(39)24-44-2)45-37(46-36(25)28-16-14-26(23-40)15-17-28)31-10-4-9-30(20-31)29-8-3-7-27(19-29)21-38-34(41)12-5-13-35(42)43/h3-4,7-10,14-17,19-20,25,32-33,36-37,40H,5-6,11-13,18,21-24H2,1-2H3,(H,38,41)(H,42,43)/t25-,32-,33+,36?,37+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 630.78 g/mol, XLogP of 5.62, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6683120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).