5-[(2-acetamidoethylamino)methyl]-N-[3-[3-[[5-[(2-acetamidoethylamino)methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide

C38H46N8O6 — CID 139375330

IUPAC5-[(2-acetamidoethylamino)methyl]-N-[3-[3-[[5-[(2-acetamidoethylamino)methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide
SMILESCOc1cc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(OC)c(CNCCNC(C)=O)cn4)c3C)c2C)ncc1CNCCNC(C)=O
InChIInChI=1S/C38H46N8O6/c1-23-29(9-7-11-31(23)45-37(49)33-17-35(51-5)27(21-43-33)19-39-13-15-41-25(3)47)30-10-8-12-32(24(30)2)46-38(50)34-18-36(52-6)28(22-44-34)20-40-14-16-42-26(4)48/h7-12,17-18,21-22,39-40H,13-16,19-20H2,1-6H3,(H,41,47)(H,42,48)(H,45,49)(H,46,50)
InChIKeyZHOBPFXQILKQJN-UHFFFAOYSA-N
MW710.84 g/mol
LogP3.73
Rot. Bonds17

About 5-[(2-acetamidoethylamino)methyl]-N-[3-[3-[[5-[(2-acetamidoethylamino)methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide

5-[(2-acetamidoethylamino)methyl]-N-[3-[3-[[5-[(2-acetamidoethylamino)methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide (PubChem CID 139375330) has the molecular formula C38H46N8O6 and a molecular weight of 710.84 g/mol. Its IUPAC name is 5-[(2-acetamidoethylamino)methyl]-N-[3-[3-[[5-[(2-acetamidoethylamino)methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide.

Molecular Properties

Compound Name5-[(2-acetamidoethylamino)methyl]-N-[3-[3-[[5-[(2-acetamidoethylamino)methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide
PubChem CID139375330
Molecular FormulaC38H46N8O6
Molecular Weight710.84 g/mol
Exact Mass710.35
IUPAC Name5-[(2-acetamidoethylamino)methyl]-N-[3-[3-[[5-[(2-acetamidoethylamino)methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide
SMILESCOc1cc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(OC)c(CNCCNC(C)=O)cn4)c3C)c2C)ncc1CNCCNC(C)=O
InChIInChI=1S/C38H46N8O6/c1-23-29(9-7-11-31(23)45-37(49)33-17-35(51-5)27(21-43-33)19-39-13-15-41-25(3)47)30-10-8-12-32(24(30)2)46-38(50)34-18-36(52-6)28(22-44-34)20-40-14-16-42-26(4)48/h7-12,17-18,21-22,39-40H,13-16,19-20H2,1-6H3,(H,41,47)(H,42,48)(H,45,49)(H,46,50)
InChIKeyZHOBPFXQILKQJN-UHFFFAOYSA-N
XLogP3.73
TPSA184.70 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.84
LogP ≤ 53.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-acetamidoethylamino)methyl]-N-[3-[3-[[5-[(2-acetamidoethylamino)methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide?
The IUPAC name of 5-[(2-acetamidoethylamino)methyl]-N-[3-[3-[[5-[(2-acetamidoethylamino)methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide (CID 139375330) is 5-[(2-acetamidoethylamino)methyl]-N-[3-[3-[[5-[(2-acetamidoethylamino)methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide.
What is the SMILES notation for 5-[(2-acetamidoethylamino)methyl]-N-[3-[3-[[5-[(2-acetamidoethylamino)methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide?
The canonical SMILES for 5-[(2-acetamidoethylamino)methyl]-N-[3-[3-[[5-[(2-acetamidoethylamino)methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide is COc1cc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(OC)c(CNCCNC(C)=O)cn4)c3C)c2C)ncc1CNCCNC(C)=O.
What is the InChIKey of 5-[(2-acetamidoethylamino)methyl]-N-[3-[3-[[5-[(2-acetamidoethylamino)methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide?
The InChIKey is ZHOBPFXQILKQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N8O6/c1-23-29(9-7-11-31(23)45-37(49)33-17-35(51-5)27(21-43-33)19-39-13-15-41-25(3)47)30-10-8-12-32(24(30)2)46-38(50)34-18-36(52-6)28(22-44-34)20-40-14-16-42-26(4)48/h7-12,17-18,21-22,39-40H,13-16,19-20H2,1-6H3,(H,41,47)(H,42,48)(H,45,49)(H,46,50).
What are the key properties of 5-[(2-acetamidoethylamino)methyl]-N-[3-[3-[[5-[(2-acetamidoethylamino)methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide?
5-[(2-acetamidoethylamino)methyl]-N-[3-[3-[[5-[(2-acetamidoethylamino)methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide has a molecular weight of 710.84 g/mol, XLogP of 3.73, 17 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-acetamidoethylamino)methyl]-N-[3-[3-[[5-[(2-acetamidoethylamino)methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide is sourced from PubChem (CID 139375330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).