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

C38H46N8O4 — CID 139375276

IUPAC5-[(2-acetamidoethylamino)methyl]-N-[3-[3-[[5-[(2-acetamidoethylamino)methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide
SMILESCC(=O)NCCNCc1cnc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(C)c(CNCCNC(C)=O)cn4)c3C)c2C)cc1C
InChIInChI=1S/C38H46N8O4/c1-23-17-35(43-21-29(23)19-39-13-15-41-27(5)47)37(49)45-33-11-7-9-31(25(33)3)32-10-8-12-34(26(32)4)46-38(50)36-18-24(2)30(22-44-36)20-40-14-16-42-28(6)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)
InChIKeyCMBLPTJWCVEJEK-UHFFFAOYSA-N
MW678.84 g/mol
LogP4.33
Rot. Bonds15

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

5-[(2-acetamidoethylamino)methyl]-N-[3-[3-[[5-[(2-acetamidoethylamino)methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide (PubChem CID 139375276) has the molecular formula C38H46N8O4 and a molecular weight of 678.84 g/mol. Its IUPAC name is 5-[(2-acetamidoethylamino)methyl]-N-[3-[3-[[5-[(2-acetamidoethylamino)methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[(2-acetamidoethylamino)methyl]-N-[3-[3-[[5-[(2-acetamidoethylamino)methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide
PubChem CID139375276
Molecular FormulaC38H46N8O4
Molecular Weight678.84 g/mol
Exact Mass678.36
IUPAC Name5-[(2-acetamidoethylamino)methyl]-N-[3-[3-[[5-[(2-acetamidoethylamino)methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide
SMILESCC(=O)NCCNCc1cnc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(C)c(CNCCNC(C)=O)cn4)c3C)c2C)cc1C
InChIInChI=1S/C38H46N8O4/c1-23-17-35(43-21-29(23)19-39-13-15-41-27(5)47)37(49)45-33-11-7-9-31(25(33)3)32-10-8-12-34(26(32)4)46-38(50)36-18-24(2)30(22-44-36)20-40-14-16-42-28(6)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)
InChIKeyCMBLPTJWCVEJEK-UHFFFAOYSA-N
XLogP4.33
TPSA166.24 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.84
LogP ≤ 54.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide?
The IUPAC name of 5-[(2-acetamidoethylamino)methyl]-N-[3-[3-[[5-[(2-acetamidoethylamino)methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide (CID 139375276) is 5-[(2-acetamidoethylamino)methyl]-N-[3-[3-[[5-[(2-acetamidoethylamino)methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide.
What is the SMILES notation for 5-[(2-acetamidoethylamino)methyl]-N-[3-[3-[[5-[(2-acetamidoethylamino)methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide?
The canonical SMILES for 5-[(2-acetamidoethylamino)methyl]-N-[3-[3-[[5-[(2-acetamidoethylamino)methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide is CC(=O)NCCNCc1cnc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(C)c(CNCCNC(C)=O)cn4)c3C)c2C)cc1C.
What is the InChIKey of 5-[(2-acetamidoethylamino)methyl]-N-[3-[3-[[5-[(2-acetamidoethylamino)methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide?
The InChIKey is CMBLPTJWCVEJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N8O4/c1-23-17-35(43-21-29(23)19-39-13-15-41-27(5)47)37(49)45-33-11-7-9-31(25(33)3)32-10-8-12-34(26(32)4)46-38(50)36-18-24(2)30(22-44-36)20-40-14-16-42-28(6)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-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide?
5-[(2-acetamidoethylamino)methyl]-N-[3-[3-[[5-[(2-acetamidoethylamino)methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide has a molecular weight of 678.84 g/mol, XLogP of 4.33, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-acetamidoethylamino)methyl]-N-[3-[3-[[5-[(2-acetamidoethylamino)methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide is sourced from PubChem (CID 139375276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).