5-[[[(1R,2R)-2-hydroxycyclopentyl]amino]methyl]-N-[3-[3-[[5-[[2-hydroxyethyl(methyl)amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide

C36H42N6O4 — CID 177381639

IUPAC5-[[[(1R,2R)-2-hydroxycyclopentyl]amino]methyl]-N-[3-[3-[[5-[[2-hydroxyethyl(methyl)amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide
SMILESCc1c(NC(=O)c2ccc(CN[C@@H]3CCC[C@H]3O)cn2)cccc1-c1cccc(NC(=O)c2ccc(CN(C)CCO)cn2)c1C
InChIInChI=1S/C36H42N6O4/c1-23-27(7-4-9-29(23)40-35(45)32-15-13-25(20-38-32)19-37-31-11-6-12-34(31)44)28-8-5-10-30(24(28)2)41-36(46)33-16-14-26(21-39-33)22-42(3)17-18-43/h4-5,7-10,13-16,20-21,31,34,37,43-44H,6,11-12,17-19,22H2,1-3H3,(H,40,45)(H,41,46)/t31-,34-/m1/s1
InChIKeyXCHJUIOUOBSFBF-QIKUIUABSA-N
MW622.77 g/mol
LogP4.69
Rot. Bonds12

About 5-[[[(1R,2R)-2-hydroxycyclopentyl]amino]methyl]-N-[3-[3-[[5-[[2-hydroxyethyl(methyl)amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide

5-[[[(1R,2R)-2-hydroxycyclopentyl]amino]methyl]-N-[3-[3-[[5-[[2-hydroxyethyl(methyl)amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide (PubChem CID 177381639) has the molecular formula C36H42N6O4 and a molecular weight of 622.77 g/mol. Its IUPAC name is 5-[[[(1R,2R)-2-hydroxycyclopentyl]amino]methyl]-N-[3-[3-[[5-[[2-hydroxyethyl(methyl)amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[[[(1R,2R)-2-hydroxycyclopentyl]amino]methyl]-N-[3-[3-[[5-[[2-hydroxyethyl(methyl)amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide
PubChem CID177381639
Molecular FormulaC36H42N6O4
Molecular Weight622.77 g/mol
Exact Mass622.33
IUPAC Name5-[[[(1R,2R)-2-hydroxycyclopentyl]amino]methyl]-N-[3-[3-[[5-[[2-hydroxyethyl(methyl)amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide
SMILESCc1c(NC(=O)c2ccc(CN[C@@H]3CCC[C@H]3O)cn2)cccc1-c1cccc(NC(=O)c2ccc(CN(C)CCO)cn2)c1C
InChIInChI=1S/C36H42N6O4/c1-23-27(7-4-9-29(23)40-35(45)32-15-13-25(20-38-32)19-37-31-11-6-12-34(31)44)28-8-5-10-30(24(28)2)41-36(46)33-16-14-26(21-39-33)22-42(3)17-18-43/h4-5,7-10,13-16,20-21,31,34,37,43-44H,6,11-12,17-19,22H2,1-3H3,(H,40,45)(H,41,46)/t31-,34-/m1/s1
InChIKeyXCHJUIOUOBSFBF-QIKUIUABSA-N
XLogP4.69
TPSA139.71 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.77
LogP ≤ 54.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 5-[[[(1R,2R)-2-hydroxycyclopentyl]amino]methyl]-N-[3-[3-[[5-[[2-hydroxyethyl(methyl)amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide with MolForge

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Related Compounds

N,N'-(2,2'-Dimethyl-[1,1'-biphenyl]-3,3'-diyl)bis(5-(((2-hydroxyethyl)amino)methyl)picolinamide)
CID 139537190
WO2017106634, Example 33
CID 129240409
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[(2S)-3-methyl-2-(quinolin-2-ylformamido)butanamido]-4-phenylbutyl]-decahydroisoquinoline-3-carboxamide
CID 464721
(Hydroxyethyl)urea Isostere deriv. 22
CID 454306
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-3-[(2S)-2-cyclopentyl-2-(quinolin-2-ylformamido)acetamido]-2-hydroxy-4-phenylbutyl]-decahydroisoquinoline-3-carboxamide
CID 515888
Hydroxyethylamine-based inhibitor 16a
CID 6539267
Hydroxyethylamine-based inhibitor 16b
CID 6539268
Hydroxyethylamine-based inhibitor 16c
CID 6539269
Hydroxyethylamine-based inhibitor 17b
CID 6539273
Hydroxyethylamine-based inhibitor 17a
CID 6539274
Hydroxyethylamine-based inhibitor 17c
CID 6539275
N-[3-[[(4R,5R,6R)-4-benzyl-5-hydroxy-3-[[3-[(5-methylpyridine-2-carbonyl)amino]phenyl]methyl]-2-oxo-6-phenethyl-hexahydropyrimidin-1-yl]methyl]phenyl]-5-methyl-pyridine-2-carboxamide
CID 471317

Frequently Asked Questions

What is the IUPAC name of 5-[[[(1R,2R)-2-hydroxycyclopentyl]amino]methyl]-N-[3-[3-[[5-[[2-hydroxyethyl(methyl)amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide?
The IUPAC name of 5-[[[(1R,2R)-2-hydroxycyclopentyl]amino]methyl]-N-[3-[3-[[5-[[2-hydroxyethyl(methyl)amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide (CID 177381639) is 5-[[[(1R,2R)-2-hydroxycyclopentyl]amino]methyl]-N-[3-[3-[[5-[[2-hydroxyethyl(methyl)amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide.
What is the SMILES notation for 5-[[[(1R,2R)-2-hydroxycyclopentyl]amino]methyl]-N-[3-[3-[[5-[[2-hydroxyethyl(methyl)amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide?
The canonical SMILES for 5-[[[(1R,2R)-2-hydroxycyclopentyl]amino]methyl]-N-[3-[3-[[5-[[2-hydroxyethyl(methyl)amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide is Cc1c(NC(=O)c2ccc(CN[C@@H]3CCC[C@H]3O)cn2)cccc1-c1cccc(NC(=O)c2ccc(CN(C)CCO)cn2)c1C.
What is the InChIKey of 5-[[[(1R,2R)-2-hydroxycyclopentyl]amino]methyl]-N-[3-[3-[[5-[[2-hydroxyethyl(methyl)amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide?
The InChIKey is XCHJUIOUOBSFBF-QIKUIUABSA-N. The full InChI is InChI=1S/C36H42N6O4/c1-23-27(7-4-9-29(23)40-35(45)32-15-13-25(20-38-32)19-37-31-11-6-12-34(31)44)28-8-5-10-30(24(28)2)41-36(46)33-16-14-26(21-39-33)22-42(3)17-18-43/h4-5,7-10,13-16,20-21,31,34,37,43-44H,6,11-12,17-19,22H2,1-3H3,(H,40,45)(H,41,46)/t31-,34-/m1/s1.
What are the key properties of 5-[[[(1R,2R)-2-hydroxycyclopentyl]amino]methyl]-N-[3-[3-[[5-[[2-hydroxyethyl(methyl)amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide?
5-[[[(1R,2R)-2-hydroxycyclopentyl]amino]methyl]-N-[3-[3-[[5-[[2-hydroxyethyl(methyl)amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide has a molecular weight of 622.77 g/mol, XLogP of 4.69, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(1R,2R)-2-hydroxycyclopentyl]amino]methyl]-N-[3-[3-[[5-[[2-hydroxyethyl(methyl)amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide is sourced from PubChem (CID 177381639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).