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

C29H38N2O7 — CID 6672710

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

5-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-5-oxopentanoic acid (PubChem CID 6672710) has the molecular formula C29H38N2O7 and a molecular weight of 526.63 g/mol. Its IUPAC name is 5-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-5-oxopentanoic acid
• PubChem CID: 6672710
• Molecular Formula: C29H38N2O7
• Molecular Weight: 526.63 g/mol
• Exact Mass: 526.27
• IUPAC Name: 5-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-5-oxopentanoic acid
• SMILES: O=C(O)CCCC(=O)NCc1ccc([C@H]2O[C@@H](CN3CCC[C@H]3CO)C[C@@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C29H38N2O7/c32-18-21-8-10-22(11-9-21)26-15-25(17-31-14-2-3-24(31)19-33)37-29(38-26)23-12-6-20(7-13-23)16-30-27(34)4-1-5-28(35)36/h6-13,24-26,29,32-33H,1-5,14-19H2,(H,30,34)(H,35,36)/t24-,25+,26-,29-/m0/s1
• InChIKey: FGABGANZZRACBL-BVXNIFABSA-N
• XLogP: 3.05
• TPSA: 128.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.63
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-5-oxopentanoic acid (CID 6672710) is 5-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-5-oxopentanoic acid.

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

The canonical SMILES for 5-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-5-oxopentanoic acid is O=C(O)CCCC(=O)NCc1ccc([C@H]2O[C@@H](CN3CCC[C@H]3CO)C[C@@H](c3ccc(CO)cc3)O2)cc1.

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

The InChIKey is FGABGANZZRACBL-BVXNIFABSA-N. The full InChI is InChI=1S/C29H38N2O7/c32-18-21-8-10-22(11-9-21)26-15-25(17-31-14-2-3-24(31)19-33)37-29(38-26)23-12-6-20(7-13-23)16-30-27(34)4-1-5-28(35)36/h6-13,24-26,29,32-33H,1-5,14-19H2,(H,30,34)(H,35,36)/t24-,25+,26-,29-/m0/s1.

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

5-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-5-oxopentanoic acid has a molecular weight of 526.63 g/mol, XLogP of 3.05, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-5-oxopentanoic acid is sourced from PubChem (CID 6672710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).