2-[[6-[[3-[3-[[5-[[(1-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 155384978

About 2-[[6-[[3-[3-[[5-[[(1-carboxy-2-hydroxypropyl)amino]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methylamino]-3-hydroxybutanoic acid

2-[[6-[[3-[3-[[5-[[(1-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 155384978) has the molecular formula C42H48N6O8 and a molecular weight of 764.88 g/mol. Its IUPAC name is 2-[[6-[[3-[3-[[5-[[(1-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: 2-[[6-[[3-[3-[[5-[[(1-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: 155384978
• Molecular Formula: C42H48N6O8
• Molecular Weight: 764.88 g/mol
• Exact Mass: 764.35
• IUPAC Name: 2-[[6-[[3-[3-[[5-[[(1-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(CNC(C(=O)O)C(C)O)cn2)cccc1-c1cccc(NC(=O)c2cc(C3CC3)c(CNC(C(=O)O)C(C)O)cn2)c1C
• InChI: InChI=1S/C42H48N6O8/c1-21-29(7-5-9-33(21)47-39(51)35-15-31(25-11-12-25)27(17-43-35)19-45-37(23(3)49)41(53)54)30-8-6-10-34(22(30)2)48-40(52)36-16-32(26-13-14-26)28(18-44-36)20-46-38(24(4)50)42(55)56/h5-10,15-18,23-26,37-38,45-46,49-50H,11-14,19-20H2,1-4H3,(H,47,51)(H,48,52)(H,53,54)(H,55,56)
• InChIKey: IVDIGURASASIOU-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 223.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• 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 2-[[6-[[3-[3-[[5-[[(1-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 2-[[6-[[3-[3-[[5-[[(1-carboxy-2-hydroxypropyl)amino]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methylamino]-3-hydroxybutanoic acid (CID 155384978) is 2-[[6-[[3-[3-[[5-[[(1-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 2-[[6-[[3-[3-[[5-[[(1-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 2-[[6-[[3-[3-[[5-[[(1-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(CNC(C(=O)O)C(C)O)cn2)cccc1-c1cccc(NC(=O)c2cc(C3CC3)c(CNC(C(=O)O)C(C)O)cn2)c1C.

What is the InChIKey of 2-[[6-[[3-[3-[[5-[[(1-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 IVDIGURASASIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N6O8/c1-21-29(7-5-9-33(21)47-39(51)35-15-31(25-11-12-25)27(17-43-35)19-45-37(23(3)49)41(53)54)30-8-6-10-34(22(30)2)48-40(52)36-16-32(26-13-14-26)28(18-44-36)20-46-38(24(4)50)42(55)56/h5-10,15-18,23-26,37-38,45-46,49-50H,11-14,19-20H2,1-4H3,(H,47,51)(H,48,52)(H,53,54)(H,55,56).

What are the key properties of 2-[[6-[[3-[3-[[5-[[(1-carboxy-2-hydroxypropyl)amino]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?

2-[[6-[[3-[3-[[5-[[(1-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, 17 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[[3-[3-[[5-[[(1-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 155384978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).