2-[[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetate;hydron;manganese(2+);(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol

C25H40MnN4O11 — CID 176507623

IUPAC2-[[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetate;hydron;manganese(2+);(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
SMILESCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)[O-])Cc1ccccn1.[H+].[Mn+2]
InChIInChI=1S/C18H25N3O6.C7H17NO5.Mn/c22-16(23)10-20(9-13-5-3-4-8-19-13)14-6-1-2-7-15(14)21(11-17(24)25)12-18(26)27;1-8-2-4(10)6(12)7(13)5(11)3-9;/h3-5,8,14-15H,1-2,6-7,9-12H2,(H,22,23)(H,24,25)(H,26,27);4-13H,2-3H2,1H3;/q;;+2/p-2/t14-,15-;4-,5+,6+,7+;/m10./s1
InChIKeyMBHWMMMYPZQJQE-TXHRVACXSA-L
MW627.55 g/mol
LogP-6.50
Rot. Bonds16

About 2-[[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetate;hydron;manganese(2+);(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol

2-[[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetate;hydron;manganese(2+);(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol (PubChem CID 176507623) has the molecular formula C25H40MnN4O11 and a molecular weight of 627.55 g/mol. Its IUPAC name is 2-[[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetate;hydron;manganese(2+);(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name2-[[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetate;hydron;manganese(2+);(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
PubChem CID176507623
Molecular FormulaC25H40MnN4O11
Molecular Weight627.55 g/mol
Exact Mass627.21
IUPAC Name2-[[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetate;hydron;manganese(2+);(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
SMILESCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)[O-])Cc1ccccn1.[H+].[Mn+2]
InChIInChI=1S/C18H25N3O6.C7H17NO5.Mn/c22-16(23)10-20(9-13-5-3-4-8-19-13)14-6-1-2-7-15(14)21(11-17(24)25)12-18(26)27;1-8-2-4(10)6(12)7(13)5(11)3-9;/h3-5,8,14-15H,1-2,6-7,9-12H2,(H,22,23)(H,24,25)(H,26,27);4-13H,2-3H2,1H3;/q;;+2/p-2/t14-,15-;4-,5+,6+,7+;/m10./s1
InChIKeyMBHWMMMYPZQJQE-TXHRVACXSA-L
XLogP-6.50
TPSA252.94 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500627.55
LogP ≤ 5-6.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Analyze 2-[[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetate;hydron;manganese(2+);(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol 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

2-[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid
CID 176507613
(2R,3R,4R,5S)-6-(pyridin-2-ylmethylamino)hexane-1,2,3,4,5-pentol
CID 22797314
2-[[2-[carboxymethyl-[2-oxo-2-(4-sulfoanilino)ethyl]amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid
CID 171527444
1-N-benzyl-1-N,2-N,2-N-tris(pyridin-2-ylmethyl)cyclohexane-1,2-diamine
CID 91027062
2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]-6-methyl-5-oxoheptanoic acid;2-[carboxymethyl-[(2S)-2-[carboxymethyl(pyridin-2-ylmethyl)amino]cyclohexyl]amino]-6-methyl-5-oxoheptanoic acid;bis(manganese(2+));propane
CID 162280673
4-methyl-N-[2-[[(1R,2R)-2-[2-[(4-methylphenyl)sulfonylamino]ethyl-(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]ethyl]benzenesulfonamide
CID 101423322
tetrasodium;2-[[2-[bis(carboxylatomethyl)amino]cyclohexyl]-(carboxylatomethyl)amino]acetate
CID 10455576
3-[[2-[[2-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetyl]amino]-5-(trifluoromethyl)benzoic acid
CID 171527506
1-(methylamino)-3-[methyl(pyridin-2-ylmethyl)amino]propan-2-ol
CID 43564841
1-cyclohexyl-2-[methyl(pyridin-2-ylmethyl)amino]ethanone
CID 104750407
oxalic acid;N-(pyridin-2-ylmethyl)cyclopentanamine
CID 17052919
1-cyclopentyl-2-[ethyl(pyridin-2-ylmethyl)amino]ethanone
CID 113448877

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetate;hydron;manganese(2+);(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?
The IUPAC name of 2-[[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetate;hydron;manganese(2+);(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol (CID 176507623) is 2-[[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetate;hydron;manganese(2+);(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol.
What is the SMILES notation for 2-[[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetate;hydron;manganese(2+);(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?
The canonical SMILES for 2-[[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetate;hydron;manganese(2+);(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol is CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)[O-])Cc1ccccn1.[H+].[Mn+2].
What is the InChIKey of 2-[[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetate;hydron;manganese(2+);(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?
The InChIKey is MBHWMMMYPZQJQE-TXHRVACXSA-L. The full InChI is InChI=1S/C18H25N3O6.C7H17NO5.Mn/c22-16(23)10-20(9-13-5-3-4-8-19-13)14-6-1-2-7-15(14)21(11-17(24)25)12-18(26)27;1-8-2-4(10)6(12)7(13)5(11)3-9;/h3-5,8,14-15H,1-2,6-7,9-12H2,(H,22,23)(H,24,25)(H,26,27);4-13H,2-3H2,1H3;/q;;+2/p-2/t14-,15-;4-,5+,6+,7+;/m10./s1.
What are the key properties of 2-[[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetate;hydron;manganese(2+);(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?
2-[[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetate;hydron;manganese(2+);(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol has a molecular weight of 627.55 g/mol, XLogP of -6.50, 16 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetate;hydron;manganese(2+);(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol is sourced from PubChem (CID 176507623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).