(3R)-5-[6-[[3-[3-[2-[5-[[[(2R)-1-carboxy-3-hydroxypropan-2-yl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]-3-(hydroxymethyl)pentanoic acid

C40H46N4O10 — CID 157129116

About (3R)-5-[6-[[3-[3-[2-[5-[[[(2R)-1-carboxy-3-hydroxypropan-2-yl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]-3-(hydroxymethyl)pentanoic acid

(3R)-5-[6-[[3-[3-[2-[5-[[[(2R)-1-carboxy-3-hydroxypropan-2-yl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]-3-(hydroxymethyl)pentanoic acid (PubChem CID 157129116) has the molecular formula C40H46N4O10 and a molecular weight of 742.83 g/mol. Its IUPAC name is (3R)-5-[6-[[3-[3-[2-[5-[[[(2R)-1-carboxy-3-hydroxypropan-2-yl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]-3-(hydroxymethyl)pentanoic acid.

Molecular Properties

• Compound Name: (3R)-5-[6-[[3-[3-[2-[5-[[[(2R)-1-carboxy-3-hydroxypropan-2-yl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]-3-(hydroxymethyl)pentanoic acid
• PubChem CID: 157129116
• Molecular Formula: C40H46N4O10
• Molecular Weight: 742.83 g/mol
• Exact Mass: 742.32
• IUPAC Name: (3R)-5-[6-[[3-[3-[2-[5-[[[(2R)-1-carboxy-3-hydroxypropan-2-yl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]-3-(hydroxymethyl)pentanoic acid
• SMILES: COc1cc(C(=O)Nc2cccc(-c3cccc(CC(=O)c4cc(OC)c(CN[C@@H](CO)CC(=O)O)cn4)c3C)c2C)ncc1CC[C@@H](CO)CC(=O)O
• InChI: InChI=1S/C40H46N4O10/c1-23-26(14-35(47)33-16-37(54-4)28(20-42-33)19-41-29(22-46)15-39(50)51)7-5-8-30(23)31-9-6-10-32(24(31)2)44-40(52)34-17-36(53-3)27(18-43-34)12-11-25(21-45)13-38(48)49/h5-10,16-18,20,25,29,41,45-46H,11-15,19,21-22H2,1-4H3,(H,44,52)(H,48,49)(H,50,51)/t25-,29-/m1/s1
• InChIKey: AIVTYIBQHUFDOH-VAVYLYDRSA-N
• XLogP: 4.40
• TPSA: 217.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	742.83
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3R)-5-[6-[[3-[3-[2-[5-[[[(2R)-1-carboxy-3-hydroxypropan-2-yl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]-3-(hydroxymethyl)pentanoic acid?

The IUPAC name of (3R)-5-[6-[[3-[3-[2-[5-[[[(2R)-1-carboxy-3-hydroxypropan-2-yl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]-3-(hydroxymethyl)pentanoic acid (CID 157129116) is (3R)-5-[6-[[3-[3-[2-[5-[[[(2R)-1-carboxy-3-hydroxypropan-2-yl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]-3-(hydroxymethyl)pentanoic acid.

What is the SMILES notation for (3R)-5-[6-[[3-[3-[2-[5-[[[(2R)-1-carboxy-3-hydroxypropan-2-yl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]-3-(hydroxymethyl)pentanoic acid?

The canonical SMILES for (3R)-5-[6-[[3-[3-[2-[5-[[[(2R)-1-carboxy-3-hydroxypropan-2-yl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]-3-(hydroxymethyl)pentanoic acid is COc1cc(C(=O)Nc2cccc(-c3cccc(CC(=O)c4cc(OC)c(CN[C@@H](CO)CC(=O)O)cn4)c3C)c2C)ncc1CC[C@@H](CO)CC(=O)O.

What is the InChIKey of (3R)-5-[6-[[3-[3-[2-[5-[[[(2R)-1-carboxy-3-hydroxypropan-2-yl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]-3-(hydroxymethyl)pentanoic acid?

The InChIKey is AIVTYIBQHUFDOH-VAVYLYDRSA-N. The full InChI is InChI=1S/C40H46N4O10/c1-23-26(14-35(47)33-16-37(54-4)28(20-42-33)19-41-29(22-46)15-39(50)51)7-5-8-30(23)31-9-6-10-32(24(31)2)44-40(52)34-17-36(53-3)27(18-43-34)12-11-25(21-45)13-38(48)49/h5-10,16-18,20,25,29,41,45-46H,11-15,19,21-22H2,1-4H3,(H,44,52)(H,48,49)(H,50,51)/t25-,29-/m1/s1.

What are the key properties of (3R)-5-[6-[[3-[3-[2-[5-[[[(2R)-1-carboxy-3-hydroxypropan-2-yl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]-3-(hydroxymethyl)pentanoic acid?

(3R)-5-[6-[[3-[3-[2-[5-[[[(2R)-1-carboxy-3-hydroxypropan-2-yl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]-3-(hydroxymethyl)pentanoic acid has a molecular weight of 742.83 g/mol, XLogP of 4.40, 20 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-5-[6-[[3-[3-[2-[5-[[[(2R)-1-carboxy-3-hydroxypropan-2-yl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]-3-(hydroxymethyl)pentanoic acid is sourced from PubChem (CID 157129116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).