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

C27H34N2O7 — CID 6707393

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

4-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid (PubChem CID 6707393) has the molecular formula C27H34N2O7 and a molecular weight of 498.58 g/mol. Its IUPAC name is 4-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid
• PubChem CID: 6707393
• Molecular Formula: C27H34N2O7
• Molecular Weight: 498.58 g/mol
• Exact Mass: 498.24
• IUPAC Name: 4-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid
• SMILES: O=C(O)CCC(=O)Nc1ccc([C@H]2O[C@@H](CN3CCC[C@H]3CO)C[C@@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C27H34N2O7/c30-16-18-3-5-19(6-4-18)24-14-23(15-29-13-1-2-22(29)17-31)35-27(36-24)20-7-9-21(10-8-20)28-25(32)11-12-26(33)34/h3-10,22-24,27,30-31H,1-2,11-17H2,(H,28,32)(H,33,34)/t22-,23+,24-,27-/m0/s1
• InChIKey: BCNHJKXEZLUQTQ-LAOBSVPGSA-N
• XLogP: 2.98
• TPSA: 128.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.58
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid (CID 6707393) is 4-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid.

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

The canonical SMILES for 4-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid is O=C(O)CCC(=O)Nc1ccc([C@H]2O[C@@H](CN3CCC[C@H]3CO)C[C@@H](c3ccc(CO)cc3)O2)cc1.

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

The InChIKey is BCNHJKXEZLUQTQ-LAOBSVPGSA-N. The full InChI is InChI=1S/C27H34N2O7/c30-16-18-3-5-19(6-4-18)24-14-23(15-29-13-1-2-22(29)17-31)35-27(36-24)20-7-9-21(10-8-20)28-25(32)11-12-26(33)34/h3-10,22-24,27,30-31H,1-2,11-17H2,(H,28,32)(H,33,34)/t22-,23+,24-,27-/m0/s1.

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

4-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid has a molecular weight of 498.58 g/mol, XLogP of 2.98, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid is sourced from PubChem (CID 6707393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).