Tert-butyl N-[[6-[2-[3-(3-amino-2-methylphenyl)-2-methylphenyl]acetyl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)carbamate;tert-butyl N-[[6-[2-[3-[3-[(5-formylpyridine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]acetyl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)carbamate

C₆₅H₇₃N₇O₁₀ — CID 157110590

About Tert-butyl N-[[6-[2-[3-(3-amino-2-methylphenyl)-2-methylphenyl]acetyl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)carbamate;tert-butyl N-[[6-[2-[3-[3-[(5-formylpyridine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]acetyl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)carbamate

Tert-butyl N-[[6-[2-[3-(3-amino-2-methylphenyl)-2-methylphenyl]acetyl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)carbamate;tert-butyl N-[[6-[2-[3-[3-[(5-formylpyridine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]acetyl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)carbamate (PubChem CID 157110590) has the molecular formula C₆₅H₇₃N₇O₁₀ and a molecular weight of 1112.34 g/mol. Its IUPAC name is tert-butyl N-[[6-[2-[3-(3-amino-2-methylphenyl)-2-methylphenyl]acetyl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)carbamate;tert-butyl N-[[6-[2-[3-[3-[(5-formylpyridine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]acetyl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)carbamate.

Molecular Properties

• Compound Name: Tert-butyl N-[[6-[2-[3-(3-amino-2-methylphenyl)-2-methylphenyl]acetyl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)carbamate;tert-butyl N-[[6-[2-[3-[3-[(5-formylpyridine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]acetyl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)carbamate
• PubChem CID: 157110590
• Molecular Formula: C₆₅H₇₃N₇O₁₀
• Molecular Weight: 1112.34 g/mol
• Exact Mass: 1111.54
• IUPAC Name: tert-butyl N-[[6-[2-[3-(3-amino-2-methylphenyl)-2-methylphenyl]acetyl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)carbamate;tert-butyl N-[[6-[2-[3-[3-[(5-formylpyridine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]acetyl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)carbamate
• SMILES: Cc1c(CC(=O)c2ccc(CN(CCO)C(=O)OC(C)(C)C)cn2)cccc1-c1cccc(NC(=O)c2ccc(C=O)cn2)c1C.Cc1c(N)cccc1-c1cccc(CC(=O)c2ccc(CN(CCO)C(=O)OC(C)(C)C)cn2)c1C
• InChI: InChI=1S/C36H38N4O6.C29H35N3O4/c1-23-27(18-33(43)31-14-12-25(19-37-31)21-40(16-17-41)35(45)46-36(3,4)5)8-6-9-28(23)29-10-7-11-30(24(29)2)39-34(44)32-15-13-26(22-42)20-38-32;1-19-22(8-6-9-23(19)24-10-7-11-25(30)20(24)2)16-27(34)26-13-12-21(17-31-26)18-32(14-15-33)28(35)36-29(3,4)5/h6-15,19-20,22,41H,16-18,21H2,1-5H3,(H,39,44);6-13,17,33H,14-16,18,30H2,1-5H3
• InChIKey: AGUPGYFWSGTVAW-UHFFFAOYSA-N
• XLogP: 11.08
• TPSA: 244.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1112.34
LogP ≤ 5	11.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[[6-[2-[3-(3-amino-2-methylphenyl)-2-methylphenyl]acetyl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)carbamate;tert-butyl N-[[6-[2-[3-[3-[(5-formylpyridine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]acetyl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)carbamate?

The IUPAC name of Tert-butyl N-[[6-[2-[3-(3-amino-2-methylphenyl)-2-methylphenyl]acetyl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)carbamate;tert-butyl N-[[6-[2-[3-[3-[(5-formylpyridine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]acetyl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)carbamate (CID 157110590) is tert-butyl N-[[6-[2-[3-(3-amino-2-methylphenyl)-2-methylphenyl]acetyl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)carbamate;tert-butyl N-[[6-[2-[3-[3-[(5-formylpyridine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]acetyl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)carbamate.

What is the SMILES notation for Tert-butyl N-[[6-[2-[3-(3-amino-2-methylphenyl)-2-methylphenyl]acetyl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)carbamate;tert-butyl N-[[6-[2-[3-[3-[(5-formylpyridine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]acetyl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)carbamate?

The canonical SMILES for Tert-butyl N-[[6-[2-[3-(3-amino-2-methylphenyl)-2-methylphenyl]acetyl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)carbamate;tert-butyl N-[[6-[2-[3-[3-[(5-formylpyridine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]acetyl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)carbamate is Cc1c(CC(=O)c2ccc(CN(CCO)C(=O)OC(C)(C)C)cn2)cccc1-c1cccc(NC(=O)c2ccc(C=O)cn2)c1C.Cc1c(N)cccc1-c1cccc(CC(=O)c2ccc(CN(CCO)C(=O)OC(C)(C)C)cn2)c1C.

What is the InChIKey of Tert-butyl N-[[6-[2-[3-(3-amino-2-methylphenyl)-2-methylphenyl]acetyl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)carbamate;tert-butyl N-[[6-[2-[3-[3-[(5-formylpyridine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]acetyl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)carbamate?

The InChIKey is AGUPGYFWSGTVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N4O6.C29H35N3O4/c1-23-27(18-33(43)31-14-12-25(19-37-31)21-40(16-17-41)35(45)46-36(3,4)5)8-6-9-28(23)29-10-7-11-30(24(29)2)39-34(44)32-15-13-26(22-42)20-38-32;1-19-22(8-6-9-23(19)24-10-7-11-25(30)20(24)2)16-27(34)26-13-12-21(17-31-26)18-32(14-15-33)28(35)36-29(3,4)5/h6-15,19-20,22,41H,16-18,21H2,1-5H3,(H,39,44);6-13,17,33H,14-16,18,30H2,1-5H3.

What are the key properties of Tert-butyl N-[[6-[2-[3-(3-amino-2-methylphenyl)-2-methylphenyl]acetyl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)carbamate;tert-butyl N-[[6-[2-[3-[3-[(5-formylpyridine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]acetyl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)carbamate?

Tert-butyl N-[[6-[2-[3-(3-amino-2-methylphenyl)-2-methylphenyl]acetyl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)carbamate;tert-butyl N-[[6-[2-[3-[3-[(5-formylpyridine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]acetyl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)carbamate has a molecular weight of 1112.34 g/mol, XLogP of 11.08, 19 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-[[6-[2-[3-(3-amino-2-methylphenyl)-2-methylphenyl]acetyl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)carbamate;tert-butyl N-[[6-[2-[3-[3-[(5-formylpyridine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]acetyl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)carbamate is sourced from PubChem (CID 157110590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157110590 — identifiers, structure, computed properties (public domain)

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