5-[(3R)-4-amino-3-(hydroxymethyl)-4-oxobutyl]-N-[3-[3-[2-[5-[[[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide

C38H44N6O8 — CID 159120946

About 5-[(3R)-4-amino-3-(hydroxymethyl)-4-oxobutyl]-N-[3-[3-[2-[5-[[[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide

5-[(3R)-4-amino-3-(hydroxymethyl)-4-oxobutyl]-N-[3-[3-[2-[5-[[[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide (PubChem CID 159120946) has the molecular formula C38H44N6O8 and a molecular weight of 712.80 g/mol. Its IUPAC name is 5-[(3R)-4-amino-3-(hydroxymethyl)-4-oxobutyl]-N-[3-[3-[2-[5-[[[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(3R)-4-amino-3-(hydroxymethyl)-4-oxobutyl]-N-[3-[3-[2-[5-[[[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide
• PubChem CID: 159120946
• Molecular Formula: C38H44N6O8
• Molecular Weight: 712.80 g/mol
• Exact Mass: 712.32
• IUPAC Name: 5-[(3R)-4-amino-3-(hydroxymethyl)-4-oxobutyl]-N-[3-[3-[2-[5-[[[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide
• SMILES: COc1cc(C(=O)Nc2cccc(-c3cccc(CC(=O)c4cc(OC)c(CN[C@H](CO)C(N)=O)cn4)c3C)c2C)ncc1CC[C@H](CO)C(N)=O
• InChI: InChI=1S/C38H44N6O8/c1-21-23(13-33(47)30-14-35(52-4)26(17-41-30)18-43-32(20-46)37(40)49)7-5-8-27(21)28-9-6-10-29(22(28)2)44-38(50)31-15-34(51-3)24(16-42-31)11-12-25(19-45)36(39)48/h5-10,14-17,25,32,43,45-46H,11-13,18-20H2,1-4H3,(H2,39,48)(H2,40,49)(H,44,50)/t25-,32-/m1/s1
• InChIKey: WXRYLCVLYOYGIM-NLGDKJDOSA-N
• XLogP: 2.42
• TPSA: 229.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	712.80
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-4-amino-3-(hydroxymethyl)-4-oxobutyl]-N-[3-[3-[2-[5-[[[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide?

The IUPAC name of 5-[(3R)-4-amino-3-(hydroxymethyl)-4-oxobutyl]-N-[3-[3-[2-[5-[[[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide (CID 159120946) is 5-[(3R)-4-amino-3-(hydroxymethyl)-4-oxobutyl]-N-[3-[3-[2-[5-[[[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide.

What is the SMILES notation for 5-[(3R)-4-amino-3-(hydroxymethyl)-4-oxobutyl]-N-[3-[3-[2-[5-[[[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide?

The canonical SMILES for 5-[(3R)-4-amino-3-(hydroxymethyl)-4-oxobutyl]-N-[3-[3-[2-[5-[[[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide is COc1cc(C(=O)Nc2cccc(-c3cccc(CC(=O)c4cc(OC)c(CN[C@H](CO)C(N)=O)cn4)c3C)c2C)ncc1CC[C@H](CO)C(N)=O.

What is the InChIKey of 5-[(3R)-4-amino-3-(hydroxymethyl)-4-oxobutyl]-N-[3-[3-[2-[5-[[[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide?

The InChIKey is WXRYLCVLYOYGIM-NLGDKJDOSA-N. The full InChI is InChI=1S/C38H44N6O8/c1-21-23(13-33(47)30-14-35(52-4)26(17-41-30)18-43-32(20-46)37(40)49)7-5-8-27(21)28-9-6-10-29(22(28)2)44-38(50)31-15-34(51-3)24(16-42-31)11-12-25(19-45)36(39)48/h5-10,14-17,25,32,43,45-46H,11-13,18-20H2,1-4H3,(H2,39,48)(H2,40,49)(H,44,50)/t25-,32-/m1/s1.

What are the key properties of 5-[(3R)-4-amino-3-(hydroxymethyl)-4-oxobutyl]-N-[3-[3-[2-[5-[[[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide?

5-[(3R)-4-amino-3-(hydroxymethyl)-4-oxobutyl]-N-[3-[3-[2-[5-[[[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide has a molecular weight of 712.80 g/mol, XLogP of 2.42, 18 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3R)-4-amino-3-(hydroxymethyl)-4-oxobutyl]-N-[3-[3-[2-[5-[[[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide is sourced from PubChem (CID 159120946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).