5-[(1,3-dihydroxypropan-2-ylamino)methyl]-N-[3-[3-[[5-[(1,3-dihydroxypropan-2-ylamino)methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide

C36H44N6O6 — CID 153331860

IUPAC5-[(1,3-dihydroxypropan-2-ylamino)methyl]-N-[3-[3-[[5-[(1,3-dihydroxypropan-2-ylamino)methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide
SMILESCc1cc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(C)c(CNC(CO)CO)cn4)c3C)c2C)ncc1CNC(CO)CO
InChIInChI=1S/C36H44N6O6/c1-21-11-33(39-15-25(21)13-37-27(17-43)18-44)35(47)41-31-9-5-7-29(23(31)3)30-8-6-10-32(24(30)4)42-36(48)34-12-22(2)26(16-40-34)14-38-28(19-45)20-46/h5-12,15-16,27-28,37-38,43-46H,13-14,17-20H2,1-4H3,(H,41,47)(H,42,48)
InChIKeyFNIPNUBOWIMHMA-UHFFFAOYSA-N
MW656.78 g/mol
LogP2.77
Rot. Bonds15

About 5-[(1,3-dihydroxypropan-2-ylamino)methyl]-N-[3-[3-[[5-[(1,3-dihydroxypropan-2-ylamino)methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide

5-[(1,3-dihydroxypropan-2-ylamino)methyl]-N-[3-[3-[[5-[(1,3-dihydroxypropan-2-ylamino)methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide (PubChem CID 153331860) has the molecular formula C36H44N6O6 and a molecular weight of 656.78 g/mol. Its IUPAC name is 5-[(1,3-dihydroxypropan-2-ylamino)methyl]-N-[3-[3-[[5-[(1,3-dihydroxypropan-2-ylamino)methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[(1,3-dihydroxypropan-2-ylamino)methyl]-N-[3-[3-[[5-[(1,3-dihydroxypropan-2-ylamino)methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide
PubChem CID153331860
Molecular FormulaC36H44N6O6
Molecular Weight656.78 g/mol
Exact Mass656.33
IUPAC Name5-[(1,3-dihydroxypropan-2-ylamino)methyl]-N-[3-[3-[[5-[(1,3-dihydroxypropan-2-ylamino)methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide
SMILESCc1cc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(C)c(CNC(CO)CO)cn4)c3C)c2C)ncc1CNC(CO)CO
InChIInChI=1S/C36H44N6O6/c1-21-11-33(39-15-25(21)13-37-27(17-43)18-44)35(47)41-31-9-5-7-29(23(31)3)30-8-6-10-32(24(30)4)42-36(48)34-12-22(2)26(16-40-34)14-38-28(19-45)20-46/h5-12,15-16,27-28,37-38,43-46H,13-14,17-20H2,1-4H3,(H,41,47)(H,42,48)
InChIKeyFNIPNUBOWIMHMA-UHFFFAOYSA-N
XLogP2.77
TPSA188.96 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.78
LogP ≤ 52.77
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[(1,3-dihydroxypropan-2-ylamino)methyl]-N-[3-[3-[[5-[(1,3-dihydroxypropan-2-ylamino)methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide?
The IUPAC name of 5-[(1,3-dihydroxypropan-2-ylamino)methyl]-N-[3-[3-[[5-[(1,3-dihydroxypropan-2-ylamino)methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide (CID 153331860) is 5-[(1,3-dihydroxypropan-2-ylamino)methyl]-N-[3-[3-[[5-[(1,3-dihydroxypropan-2-ylamino)methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide.
What is the SMILES notation for 5-[(1,3-dihydroxypropan-2-ylamino)methyl]-N-[3-[3-[[5-[(1,3-dihydroxypropan-2-ylamino)methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide?
The canonical SMILES for 5-[(1,3-dihydroxypropan-2-ylamino)methyl]-N-[3-[3-[[5-[(1,3-dihydroxypropan-2-ylamino)methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide is Cc1cc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(C)c(CNC(CO)CO)cn4)c3C)c2C)ncc1CNC(CO)CO.
What is the InChIKey of 5-[(1,3-dihydroxypropan-2-ylamino)methyl]-N-[3-[3-[[5-[(1,3-dihydroxypropan-2-ylamino)methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide?
The InChIKey is FNIPNUBOWIMHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N6O6/c1-21-11-33(39-15-25(21)13-37-27(17-43)18-44)35(47)41-31-9-5-7-29(23(31)3)30-8-6-10-32(24(30)4)42-36(48)34-12-22(2)26(16-40-34)14-38-28(19-45)20-46/h5-12,15-16,27-28,37-38,43-46H,13-14,17-20H2,1-4H3,(H,41,47)(H,42,48).
What are the key properties of 5-[(1,3-dihydroxypropan-2-ylamino)methyl]-N-[3-[3-[[5-[(1,3-dihydroxypropan-2-ylamino)methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide?
5-[(1,3-dihydroxypropan-2-ylamino)methyl]-N-[3-[3-[[5-[(1,3-dihydroxypropan-2-ylamino)methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide has a molecular weight of 656.78 g/mol, XLogP of 2.77, 15 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,3-dihydroxypropan-2-ylamino)methyl]-N-[3-[3-[[5-[(1,3-dihydroxypropan-2-ylamino)methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide is sourced from PubChem (CID 153331860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).