5-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid

C35H42N2O6 — CID 6681582

IUPAC5-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid
SMILESC=CCN(C)C[C@H]1O[C@@H](c2ccc(-c3cccc(CNC(=O)CCCC(=O)O)c3)cc2)OC(c2ccc(CO)cc2)[C@H]1C
InChIInChI=1S/C35H42N2O6/c1-4-19-37(3)22-31-24(2)34(28-13-11-25(23-38)12-14-28)43-35(42-31)29-17-15-27(16-18-29)30-8-5-7-26(20-30)21-36-32(39)9-6-10-33(40)41/h4-5,7-8,11-18,20,24,31,34-35,38H,1,6,9-10,19,21-23H2,2-3H3,(H,36,39)(H,40,41)/t24-,31+,34?,35+/m0/s1
InChIKeyYRQZZZDFSCKSSR-NAEOJYLZSA-N
MW586.73 g/mol
LogP5.63
Rot. Bonds14

About 5-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid

5-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid (PubChem CID 6681582) has the molecular formula C35H42N2O6 and a molecular weight of 586.73 g/mol. Its IUPAC name is 5-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid
PubChem CID6681582
Molecular FormulaC35H42N2O6
Molecular Weight586.73 g/mol
Exact Mass586.30
IUPAC Name5-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid
SMILESC=CCN(C)C[C@H]1O[C@@H](c2ccc(-c3cccc(CNC(=O)CCCC(=O)O)c3)cc2)OC(c2ccc(CO)cc2)[C@H]1C
InChIInChI=1S/C35H42N2O6/c1-4-19-37(3)22-31-24(2)34(28-13-11-25(23-38)12-14-28)43-35(42-31)29-17-15-27(16-18-29)30-8-5-7-26(20-30)21-36-32(39)9-6-10-33(40)41/h4-5,7-8,11-18,20,24,31,34-35,38H,1,6,9-10,19,21-23H2,2-3H3,(H,36,39)(H,40,41)/t24-,31+,34?,35+/m0/s1
InChIKeyYRQZZZDFSCKSSR-NAEOJYLZSA-N
XLogP5.63
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.73
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid
CID 4152924
6-acetamido-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide
CID 5163803
1-benzyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 4520869
4-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid
CID 6687302
1-ethyl-3-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 6687330
1-ethyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 3441135
5-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid
CID 6690887
5-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
CID 6681536
1-ethyl-3-[[3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 6681632
5-[[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]methylamino]-5-oxopentanoic acid
CID 6685947
5-[[3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid
CID 6684155
N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide
CID 6687301

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid?
The IUPAC name of 5-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid (CID 6681582) is 5-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid is C=CCN(C)C[C@H]1O[C@@H](c2ccc(-c3cccc(CNC(=O)CCCC(=O)O)c3)cc2)OC(c2ccc(CO)cc2)[C@H]1C.
What is the InChIKey of 5-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid?
The InChIKey is YRQZZZDFSCKSSR-NAEOJYLZSA-N. The full InChI is InChI=1S/C35H42N2O6/c1-4-19-37(3)22-31-24(2)34(28-13-11-25(23-38)12-14-28)43-35(42-31)29-17-15-27(16-18-29)30-8-5-7-26(20-30)21-36-32(39)9-6-10-33(40)41/h4-5,7-8,11-18,20,24,31,34-35,38H,1,6,9-10,19,21-23H2,2-3H3,(H,36,39)(H,40,41)/t24-,31+,34?,35+/m0/s1.
What are the key properties of 5-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid?
5-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid has a molecular weight of 586.73 g/mol, XLogP of 5.63, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid is sourced from PubChem (CID 6681582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).