2-[[6-[[3-[3-[[5-[(carboxymethylamino)methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methylamino]acetic acid

C₃₄H₃₆N₆O₆ — CID 153331832

About 2-[[6-[[3-[3-[[5-[(carboxymethylamino)methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methylamino]acetic acid

2-[[6-[[3-[3-[[5-[(carboxymethylamino)methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methylamino]acetic acid (PubChem CID 153331832) has the molecular formula C₃₄H₃₆N₆O₆ and a molecular weight of 624.70 g/mol. Its IUPAC name is 2-[[6-[[3-[3-[[5-[(carboxymethylamino)methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[6-[[3-[3-[[5-[(carboxymethylamino)methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methylamino]acetic acid
• PubChem CID: 153331832
• Molecular Formula: C₃₄H₃₆N₆O₆
• Molecular Weight: 624.70 g/mol
• Exact Mass: 624.27
• IUPAC Name: 2-[[6-[[3-[3-[[5-[(carboxymethylamino)methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methylamino]acetic acid
• SMILES: Cc1cc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(C)c(CNCC(=O)O)cn4)c3C)c2C)ncc1CNCC(=O)O
• InChI: InChI=1S/C34H36N6O6/c1-19-11-29(37-15-23(19)13-35-17-31(41)42)33(45)39-27-9-5-7-25(21(27)3)26-8-6-10-28(22(26)4)40-34(46)30-12-20(2)24(16-38-30)14-36-18-32(43)44/h5-12,15-16,35-36H,13-14,17-18H2,1-4H3,(H,39,45)(H,40,46)(H,41,42)(H,43,44)
• InChIKey: YOIUKGLKYQHIJI-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 182.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.70
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[3-[3-[[5-[(carboxymethylamino)methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methylamino]acetic acid?

The IUPAC name of 2-[[6-[[3-[3-[[5-[(carboxymethylamino)methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methylamino]acetic acid (CID 153331832) is 2-[[6-[[3-[3-[[5-[(carboxymethylamino)methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methylamino]acetic acid.

What is the SMILES notation for 2-[[6-[[3-[3-[[5-[(carboxymethylamino)methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methylamino]acetic acid?

The canonical SMILES for 2-[[6-[[3-[3-[[5-[(carboxymethylamino)methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methylamino]acetic acid is Cc1cc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(C)c(CNCC(=O)O)cn4)c3C)c2C)ncc1CNCC(=O)O.

What is the InChIKey of 2-[[6-[[3-[3-[[5-[(carboxymethylamino)methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methylamino]acetic acid?

The InChIKey is YOIUKGLKYQHIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N6O6/c1-19-11-29(37-15-23(19)13-35-17-31(41)42)33(45)39-27-9-5-7-25(21(27)3)26-8-6-10-28(22(26)4)40-34(46)30-12-20(2)24(16-38-30)14-36-18-32(43)44/h5-12,15-16,35-36H,13-14,17-18H2,1-4H3,(H,39,45)(H,40,46)(H,41,42)(H,43,44).

What are the key properties of 2-[[6-[[3-[3-[[5-[(carboxymethylamino)methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methylamino]acetic acid?

2-[[6-[[3-[3-[[5-[(carboxymethylamino)methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methylamino]acetic acid has a molecular weight of 624.70 g/mol, XLogP of 4.23, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[[3-[3-[[5-[(carboxymethylamino)methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methylamino]acetic acid is sourced from PubChem (CID 153331832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153331832 — identifiers, structure, computed properties (public domain)

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