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

C41H45ClN2O7 — CID 6675458

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

5-[[3-[4-[(2R,4R,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid (PubChem CID 6675458) has the molecular formula C41H45ClN2O7 and a molecular weight of 713.27 g/mol. Its IUPAC name is 5-[[3-[4-[(2R,4R,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[3-[4-[(2R,4R,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid
• PubChem CID: 6675458
• Molecular Formula: C41H45ClN2O7
• Molecular Weight: 713.27 g/mol
• Exact Mass: 712.29
• IUPAC Name: 5-[[3-[4-[(2R,4R,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid
• SMILES: O=C(O)CCCC(=O)NCc1cccc(-c2ccc([C@H]3O[C@@H](CN4CCC(O)(c5ccc(Cl)cc5)CC4)C[C@@H](c4ccc(CO)cc4)O3)cc2)c1
• InChI: InChI=1S/C41H45ClN2O7/c42-35-17-15-34(16-18-35)41(49)19-21-44(22-20-41)26-36-24-37(31-9-7-28(27-45)8-10-31)51-40(50-36)32-13-11-30(12-14-32)33-4-1-3-29(23-33)25-43-38(46)5-2-6-39(47)48/h1,3-4,7-18,23,36-37,40,45,49H,2,5-6,19-22,24-27H2,(H,43,46)(H,47,48)/t36-,37+,40+/m1/s1
• InChIKey: QDRSBUPALUFJTL-KHPQHOBGSA-N
• XLogP: 6.90
• TPSA: 128.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.27
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[4-[(2R,4R,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid?

The IUPAC name of 5-[[3-[4-[(2R,4R,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid (CID 6675458) is 5-[[3-[4-[(2R,4R,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[[3-[4-[(2R,4R,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid?

The canonical SMILES for 5-[[3-[4-[(2R,4R,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid is O=C(O)CCCC(=O)NCc1cccc(-c2ccc([C@H]3O[C@@H](CN4CCC(O)(c5ccc(Cl)cc5)CC4)C[C@@H](c4ccc(CO)cc4)O3)cc2)c1.

What is the InChIKey of 5-[[3-[4-[(2R,4R,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid?

The InChIKey is QDRSBUPALUFJTL-KHPQHOBGSA-N. The full InChI is InChI=1S/C41H45ClN2O7/c42-35-17-15-34(16-18-35)41(49)19-21-44(22-20-41)26-36-24-37(31-9-7-28(27-45)8-10-31)51-40(50-36)32-13-11-30(12-14-32)33-4-1-3-29(23-33)25-43-38(46)5-2-6-39(47)48/h1,3-4,7-18,23,36-37,40,45,49H,2,5-6,19-22,24-27H2,(H,43,46)(H,47,48)/t36-,37+,40+/m1/s1.

What are the key properties of 5-[[3-[4-[(2R,4R,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid?

5-[[3-[4-[(2R,4R,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid has a molecular weight of 713.27 g/mol, XLogP of 6.90, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-[4-[(2R,4R,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid is sourced from PubChem (CID 6675458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).