4-[[6-[[3-[3-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methylamino]-3-hydroxybutanoic acid

C42H48N6O8 — CID 155384995

About 4-[[6-[[3-[3-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methylamino]-3-hydroxybutanoic acid

4-[[6-[[3-[3-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methylamino]-3-hydroxybutanoic acid (PubChem CID 155384995) has the molecular formula C42H48N6O8 and a molecular weight of 764.88 g/mol. Its IUPAC name is 4-[[6-[[3-[3-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methylamino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 4-[[6-[[3-[3-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
• PubChem CID: 155384995
• Molecular Formula: C42H48N6O8
• Molecular Weight: 764.88 g/mol
• Exact Mass: 764.35
• IUPAC Name: 4-[[6-[[3-[3-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
• SMILES: Cc1c(NC(=O)c2cc(C3CC3)c(CNCC(O)CC(=O)O)cn2)cccc1-c1cccc(NC(=O)c2cc(C3CC3)c(CNCC(O)CC(=O)O)cn2)c1C
• InChI: InChI=1S/C42H48N6O8/c1-23-31(5-3-7-35(23)47-41(55)37-15-33(25-9-10-25)27(19-45-37)17-43-21-29(49)13-39(51)52)32-6-4-8-36(24(32)2)48-42(56)38-16-34(26-11-12-26)28(20-46-38)18-44-22-30(50)14-40(53)54/h3-8,15-16,19-20,25-26,29-30,43-44,49-50H,9-14,17-18,21-22H2,1-2H3,(H,47,55)(H,48,56)(H,51,52)(H,53,54)
• InChIKey: NOVFYQKDLYIOMO-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 223.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.88
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[[3-[3-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?

The IUPAC name of 4-[[6-[[3-[3-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methylamino]-3-hydroxybutanoic acid (CID 155384995) is 4-[[6-[[3-[3-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methylamino]-3-hydroxybutanoic acid.

What is the SMILES notation for 4-[[6-[[3-[3-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?

The canonical SMILES for 4-[[6-[[3-[3-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methylamino]-3-hydroxybutanoic acid is Cc1c(NC(=O)c2cc(C3CC3)c(CNCC(O)CC(=O)O)cn2)cccc1-c1cccc(NC(=O)c2cc(C3CC3)c(CNCC(O)CC(=O)O)cn2)c1C.

What is the InChIKey of 4-[[6-[[3-[3-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?

The InChIKey is NOVFYQKDLYIOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N6O8/c1-23-31(5-3-7-35(23)47-41(55)37-15-33(25-9-10-25)27(19-45-37)17-43-21-29(49)13-39(51)52)32-6-4-8-36(24(32)2)48-42(56)38-16-34(26-11-12-26)28(20-46-38)18-44-22-30(50)14-40(53)54/h3-8,15-16,19-20,25-26,29-30,43-44,49-50H,9-14,17-18,21-22H2,1-2H3,(H,47,55)(H,48,56)(H,51,52)(H,53,54).

What are the key properties of 4-[[6-[[3-[3-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?

4-[[6-[[3-[3-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methylamino]-3-hydroxybutanoic acid has a molecular weight of 764.88 g/mol, XLogP of 4.87, 19 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[[3-[3-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 155384995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).