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

IUPAC2-[[6-[[3-[3-[[5-[(carboxymethylamino)methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methylamino]acetic acid
SMILESCc1cc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(C)c(CNCC(=O)O)cn4)c3C)c2C)ncc1CNCC(=O)O
InChIInChI=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)
InChIKeyYOIUKGLKYQHIJI-UHFFFAOYSA-N
MW624.70 g/mol
LogP4.23
Rot. Bonds13

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 Name2-[[6-[[3-[3-[[5-[(carboxymethylamino)methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methylamino]acetic acid
PubChem CID153331832
Molecular FormulaC34H36N6O6
Molecular Weight624.70 g/mol
Exact Mass624.27
IUPAC Name2-[[6-[[3-[3-[[5-[(carboxymethylamino)methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methylamino]acetic acid
SMILESCc1cc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(C)c(CNCC(=O)O)cn4)c3C)c2C)ncc1CNCC(=O)O
InChIInChI=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)
InChIKeyYOIUKGLKYQHIJI-UHFFFAOYSA-N
XLogP4.23
TPSA182.64 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.70
LogP ≤ 54.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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

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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).