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

IUPACtert-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
SMILESCc1c(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
InChIInChI=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
InChIKeyAGUPGYFWSGTVAW-UHFFFAOYSA-N
MW1112.34 g/mol
LogP11.08
Rot. Bonds19

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 Nametert-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 CID157110590
Molecular FormulaC65H73N7O10
Molecular Weight1112.34 g/mol
Exact Mass1111.54
IUPAC Nametert-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
SMILESCc1c(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
InChIInChI=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
InChIKeyAGUPGYFWSGTVAW-UHFFFAOYSA-N
XLogP11.08
TPSA244.54 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001112.34
LogP ≤ 511.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N'-(2,2'-Dimethyl-[1,1'-biphenyl]-3,3'-diyl)bis(5-(((2-hydroxyethyl)amino)methyl)picolinamide)
CID 139537190
US11459339, Example 5
CID 139375166
US11459339, Example 20
CID 139375274
US11459339, Example 6
CID 149387721
US11459339, Example 25
CID 153331832
US11459339, Example 22
CID 153331921
US11459339, Example 9
CID 139375270
N-[3-[3-[[5-[[2-hydroxyethyl(methyl)amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]pyridine-2-carboxamide
CID 177381640
N-[3-[3-[[5-[[bis(2-hydroxyethyl)amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(3-hydroxypropylamino)methyl]pyridine-2-carboxamide
CID 177381641
N-[3-[3-[[5-[[1,3-dihydroxypropan-2-yl(methyl)amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(3-hydroxypropylamino)methyl]pyridine-2-carboxamide
CID 177381642
N-[3-[3-[[5-[[2-hydroxyethyl(methyl)amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(3-hydroxypropylamino)methyl]pyridine-2-carboxamide
CID 177381644
N-[3-[3-[[5-[[bis(2-hydroxyethyl)amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[2-hydroxyethyl(methyl)amino]methyl]pyridine-2-carboxamide
CID 177381645

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).