(2R)-3-aminopropane-1,2-diol;6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid;(4R)-1-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-4,5-dihydroxypentan-1-one

C45H53N9O7 — CID 160740249

IUPAC(2R)-3-aminopropane-1,2-diol;6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid;(4R)-1-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-4,5-dihydroxypentan-1-one
SMILESNC[C@@H](O)CO.O=C(CC[C@@H](O)CO)c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1.O=C(O)c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1
InChIInChI=1S/C23H26N4O3.C19H18N4O2.C3H9NO2/c28-17-22(29)9-10-23(30)18-7-8-21(26-13-18)16-27(14-19-5-1-3-11-24-19)15-20-6-2-4-12-25-20;24-19(25)15-7-8-18(22-11-15)14-23(12-16-5-1-3-9-20-16)13-17-6-2-4-10-21-17;4-1-3(6)2-5/h1-8,11-13,22,28-29H,9-10,14-17H2;1-11H,12-14H2,(H,24,25);3,5-6H,1-2,4H2/t22-;;3-/m1.1/s1
InChIKeyRVMCCWPGYZYMIQ-OWVCRXMCSA-N
MW831.98 g/mol
LogP3.46
Rot. Bonds20

About (2R)-3-aminopropane-1,2-diol;6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid;(4R)-1-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-4,5-dihydroxypentan-1-one

(2R)-3-aminopropane-1,2-diol;6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid;(4R)-1-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-4,5-dihydroxypentan-1-one (PubChem CID 160740249) has the molecular formula C45H53N9O7 and a molecular weight of 831.98 g/mol. Its IUPAC name is (2R)-3-aminopropane-1,2-diol;6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid;(4R)-1-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-4,5-dihydroxypentan-1-one.

Molecular Properties

Compound Name(2R)-3-aminopropane-1,2-diol;6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid;(4R)-1-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-4,5-dihydroxypentan-1-one
PubChem CID160740249
Molecular FormulaC45H53N9O7
Molecular Weight831.98 g/mol
Exact Mass831.41
IUPAC Name(2R)-3-aminopropane-1,2-diol;6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid;(4R)-1-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-4,5-dihydroxypentan-1-one
SMILESNC[C@@H](O)CO.O=C(CC[C@@H](O)CO)c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1.O=C(O)c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1
InChIInChI=1S/C23H26N4O3.C19H18N4O2.C3H9NO2/c28-17-22(29)9-10-23(30)18-7-8-21(26-13-18)16-27(14-19-5-1-3-11-24-19)15-20-6-2-4-12-25-20;24-19(25)15-7-8-18(22-11-15)14-23(12-16-5-1-3-9-20-16)13-17-6-2-4-10-21-17;4-1-3(6)2-5/h1-8,11-13,22,28-29H,9-10,14-17H2;1-11H,12-14H2,(H,24,25);3,5-6H,1-2,4H2/t22-;;3-/m1.1/s1
InChIKeyRVMCCWPGYZYMIQ-OWVCRXMCSA-N
XLogP3.46
TPSA245.13 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500831.98
LogP ≤ 53.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Analyze (2R)-3-aminopropane-1,2-diol;6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid;(4R)-1-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-4,5-dihydroxypentan-1-one with MolForge

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Launch Full Analysis

Related Compounds

methane;6-pyrazin-2-ylpyridine-3-carboxylic acid;6-pyrazin-2-yl-N-[[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-3-carboxamide;[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine
CID 159136642
(2S)-2-amino-2-[6-(trifluoromethyl)-3-pyridinyl]ethanol;(2S)-2-azido-2-[6-(trifluoromethyl)-3-pyridinyl]ethanol;5-ethenyl-2-(trifluoromethyl)pyridine;5-[(2R)-oxiran-2-yl]-2-(trifluoromethyl)pyridine;6-(trifluoromethyl)pyridine-3-carbaldehyde;(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethane-1,2-diol;(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]propan-1-ol
CID 161303856
Ruthenium(II)-tris(2,2'-bipyridyl-4,4'-dicarboxylate)
CID 129713188
Gadolinium terpyridinate
CID 129814330
Ruthenium bipyridinate
CID 129814891
Ruthenium(II) bipyridinate
CID 129814893
Palladium(II) 2,2'-bipyridinate
CID 129864354
Bis(6-(5-carboxy-2-pyridinyl)pyridine-3-carboxylate);lead(2+)
CID 139060823
(2R)-2-hydroxy-2-phenylacetic acid;tetrakis(pyridine-3-carboxamide)
CID 139122907
Bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate);2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;iron(2+);dihydrate
CID 176421229
2-(4-Carboxy-2-pyridinyl)pyridine-4-carboxylic acid;bis(2-pyridin-2-ylpyridine);ruthenium
CID 14951635
Tris(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);dichlororuthenium
CID 15879353

Frequently Asked Questions

What is the IUPAC name of (2R)-3-aminopropane-1,2-diol;6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid;(4R)-1-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-4,5-dihydroxypentan-1-one?
The IUPAC name of (2R)-3-aminopropane-1,2-diol;6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid;(4R)-1-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-4,5-dihydroxypentan-1-one (CID 160740249) is (2R)-3-aminopropane-1,2-diol;6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid;(4R)-1-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-4,5-dihydroxypentan-1-one.
What is the SMILES notation for (2R)-3-aminopropane-1,2-diol;6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid;(4R)-1-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-4,5-dihydroxypentan-1-one?
The canonical SMILES for (2R)-3-aminopropane-1,2-diol;6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid;(4R)-1-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-4,5-dihydroxypentan-1-one is NC[C@@H](O)CO.O=C(CC[C@@H](O)CO)c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1.O=C(O)c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1.
What is the InChIKey of (2R)-3-aminopropane-1,2-diol;6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid;(4R)-1-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-4,5-dihydroxypentan-1-one?
The InChIKey is RVMCCWPGYZYMIQ-OWVCRXMCSA-N. The full InChI is InChI=1S/C23H26N4O3.C19H18N4O2.C3H9NO2/c28-17-22(29)9-10-23(30)18-7-8-21(26-13-18)16-27(14-19-5-1-3-11-24-19)15-20-6-2-4-12-25-20;24-19(25)15-7-8-18(22-11-15)14-23(12-16-5-1-3-9-20-16)13-17-6-2-4-10-21-17;4-1-3(6)2-5/h1-8,11-13,22,28-29H,9-10,14-17H2;1-11H,12-14H2,(H,24,25);3,5-6H,1-2,4H2/t22-;;3-/m1.1/s1.
What are the key properties of (2R)-3-aminopropane-1,2-diol;6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid;(4R)-1-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-4,5-dihydroxypentan-1-one?
(2R)-3-aminopropane-1,2-diol;6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid;(4R)-1-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-4,5-dihydroxypentan-1-one has a molecular weight of 831.98 g/mol, XLogP of 3.46, 20 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-aminopropane-1,2-diol;6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid;(4R)-1-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-4,5-dihydroxypentan-1-one is sourced from PubChem (CID 160740249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).