2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]-N-methyl-N-[(2S,3S,5S)-2,3,5,6-tetrahydroxyhexyl]acetamide

C37H47N7O6 — CID 166650704

IUPAC2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]-N-methyl-N-[(2S,3S,5S)-2,3,5,6-tetrahydroxyhexyl]acetamide
SMILESCN(C[C@H](O)[C@@H](O)C[C@H](O)CO)C(=O)Cc1ccc(NC(=O)CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)cc1
InChIInChI=1S/C37H47N7O6/c1-42(25-35(48)34(47)21-33(46)27-45)37(50)20-28-11-13-29(14-12-28)41-36(49)26-44(24-32-10-4-7-17-40-32)19-18-43(22-30-8-2-5-15-38-30)23-31-9-3-6-16-39-31/h2-17,33-35,45-48H,18-27H2,1H3,(H,41,49)/t33-,34-,35-/m0/s1
InChIKeyBBBWAALBLZLYEM-IMKBVMFZSA-N
MW685.83 g/mol
LogP1.48
Rot. Bonds20

About 2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]-N-methyl-N-[(2S,3S,5S)-2,3,5,6-tetrahydroxyhexyl]acetamide

2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]-N-methyl-N-[(2S,3S,5S)-2,3,5,6-tetrahydroxyhexyl]acetamide (PubChem CID 166650704) has the molecular formula C37H47N7O6 and a molecular weight of 685.83 g/mol. Its IUPAC name is 2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]-N-methyl-N-[(2S,3S,5S)-2,3,5,6-tetrahydroxyhexyl]acetamide.

Molecular Properties

Compound Name2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]-N-methyl-N-[(2S,3S,5S)-2,3,5,6-tetrahydroxyhexyl]acetamide
PubChem CID166650704
Molecular FormulaC37H47N7O6
Molecular Weight685.83 g/mol
Exact Mass685.36
IUPAC Name2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]-N-methyl-N-[(2S,3S,5S)-2,3,5,6-tetrahydroxyhexyl]acetamide
SMILESCN(C[C@H](O)[C@@H](O)C[C@H](O)CO)C(=O)Cc1ccc(NC(=O)CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)cc1
InChIInChI=1S/C37H47N7O6/c1-42(25-35(48)34(47)21-33(46)27-45)37(50)20-28-11-13-29(14-12-28)41-36(49)26-44(24-32-10-4-7-17-40-32)19-18-43(22-30-8-2-5-15-38-30)23-31-9-3-6-16-39-31/h2-17,33-35,45-48H,18-27H2,1H3,(H,41,49)/t33-,34-,35-/m0/s1
InChIKeyBBBWAALBLZLYEM-IMKBVMFZSA-N
XLogP1.48
TPSA175.48 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.83
LogP ≤ 51.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]-N-methyl-N-[(2S,3S,5S)-2,3,5,6-tetrahydroxyhexyl]acetamide with MolForge

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Related Compounds

6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide
CID 134274836
2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]-N-(2,5-dihydroxyoxan-3-yl)acetamide
CID 134275007
2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]-N-[(3R,4R,5R)-2,4,5-trihydroxyoxan-3-yl]acetamide
CID 172578894
[(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-[[2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]acetyl]amino]oxan-2-yl]methyl acetate
CID 139489067
2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-[(3Z)-2-methyliminohexa-3,5-dienyl]amino]-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)acetamide
CID 172578851
3-[4-[2-(diethylamino)ethyl]phenyl]-1-methyl-1-(pyridin-2-ylmethyl)urea
CID 91652991
1-[ethyl(pyridin-2-ylmethyl)amino]propan-2-ol
CID 78998409
N'-[(2R)-1-hydroxybutan-2-yl]-N-(4-methylphenyl)-N'-(pyridin-2-ylmethyl)propanediamide
CID 95120471
N-[4-[[2-[methyl(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]pentanamide
CID 46999034
ethyl 4-[ethyl(pyridin-2-ylmethyl)amino]-3-hydroxybutanoate
CID 82769148
N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-[3-hydroxypropyl(pyridin-2-ylmethyl)amino]acetamide
CID 100664366
methyl 2-[4-[[2-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]methylamino]acetyl]amino]phenyl]acetate
CID 134274898

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]-N-methyl-N-[(2S,3S,5S)-2,3,5,6-tetrahydroxyhexyl]acetamide?
The IUPAC name of 2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]-N-methyl-N-[(2S,3S,5S)-2,3,5,6-tetrahydroxyhexyl]acetamide (CID 166650704) is 2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]-N-methyl-N-[(2S,3S,5S)-2,3,5,6-tetrahydroxyhexyl]acetamide.
What is the SMILES notation for 2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]-N-methyl-N-[(2S,3S,5S)-2,3,5,6-tetrahydroxyhexyl]acetamide?
The canonical SMILES for 2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]-N-methyl-N-[(2S,3S,5S)-2,3,5,6-tetrahydroxyhexyl]acetamide is CN(C[C@H](O)[C@@H](O)C[C@H](O)CO)C(=O)Cc1ccc(NC(=O)CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)cc1.
What is the InChIKey of 2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]-N-methyl-N-[(2S,3S,5S)-2,3,5,6-tetrahydroxyhexyl]acetamide?
The InChIKey is BBBWAALBLZLYEM-IMKBVMFZSA-N. The full InChI is InChI=1S/C37H47N7O6/c1-42(25-35(48)34(47)21-33(46)27-45)37(50)20-28-11-13-29(14-12-28)41-36(49)26-44(24-32-10-4-7-17-40-32)19-18-43(22-30-8-2-5-15-38-30)23-31-9-3-6-16-39-31/h2-17,33-35,45-48H,18-27H2,1H3,(H,41,49)/t33-,34-,35-/m0/s1.
What are the key properties of 2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]-N-methyl-N-[(2S,3S,5S)-2,3,5,6-tetrahydroxyhexyl]acetamide?
2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]-N-methyl-N-[(2S,3S,5S)-2,3,5,6-tetrahydroxyhexyl]acetamide has a molecular weight of 685.83 g/mol, XLogP of 1.48, 20 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]-N-methyl-N-[(2S,3S,5S)-2,3,5,6-tetrahydroxyhexyl]acetamide is sourced from PubChem (CID 166650704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).