6-[[bis[(5-carboxylato-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate;(4R)-1-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-4,5-dihydroxypentan-1-one;2-[4-[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-2-oxoethyl]phenyl]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]acetamide;2-[4-[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-2-oxoethyl]phenyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide;[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-piperazin-4-ium-1-ylmethanone;6-[[[5-[(4S)-4,5-dihydroxypentanoyl]-2-pyridinyl]methyl-[[5-[(4R)-4,5-dihydroxypentanoyl]-2-pyridinyl]methyl]amino]methyl]-N-[(2R)-2,3-dihydroxypropyl]pyridine-3-carboxamide

C166H185N29O31-2 — CID 159176886

IUPAC6-[[bis[(5-carboxylato-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate;(4R)-1-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-4,5-dihydroxypentan-1-one;2-[4-[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-2-oxoethyl]phenyl]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]acetamide;2-[4-[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-2-oxoethyl]phenyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide;[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-piperazin-4-ium-1-ylmethanone;6-[[[5-[(4S)-4,5-dihydroxypentanoyl]-2-pyridinyl]methyl-[[5-[(4R)-4,5-dihydroxypentanoyl]-2-pyridinyl]methyl]amino]methyl]-N-[(2R)-2,3-dihydroxypropyl]pyridine-3-carboxamide
SMILESCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)Cc1ccc(CC(=O)c2ccc(CN(Cc3ccccn3)Cc3ccccn3)nc2)cc1.O=C(CC[C@@H](O)CO)c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1.O=C(CC[C@H](O)CO)c1ccc(CN(Cc2ccc(C(=O)CC[C@@H](O)CO)cn2)Cc2ccc(C(=O)NC[C@@H](O)CO)cn2)nc1.O=C(Cc1ccc(CC(=O)c2ccc(CN(Cc3ccccn3)Cc3ccccn3)nc2)cc1)NC(CO)(CO)CO.O=C([O-])c1ccc(CN(Cc2ccc(C(=O)[O-])cn2)Cc2ccc(C(=O)[O-])cn2)nc1.O=C(c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1)N1CC[NH2+]CC1
InChIInChI=1S/C35H41N5O7.C32H41N5O9.C32H35N5O5.C23H26N6O.C23H26N4O3.C21H18N4O6/c1-39(22-31(43)34(46)35(47)32(44)23-41)33(45)17-25-10-8-24(9-11-25)16-30(42)26-12-13-29(38-18-26)21-40(19-27-6-2-4-14-36-27)20-28-7-3-5-15-37-28;38-18-27(41)7-9-30(44)21-1-4-24(33-11-21)15-37(16-25-5-2-22(12-34-25)31(45)10-8-28(42)19-39)17-26-6-3-23(13-35-26)32(46)36-14-29(43)20-40;38-21-32(22-39,23-40)36-31(42)16-25-9-7-24(8-10-25)15-30(41)26-11-12-29(35-17-26)20-37(18-27-5-1-3-13-33-27)19-28-6-2-4-14-34-28;30-23(29-13-11-24-12-14-29)19-7-8-22(27-15-19)18-28(16-20-5-1-3-9-25-20)17-21-6-2-4-10-26-21;28-17-22(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;26-19(27)13-1-4-16(22-7-13)10-25(11-17-5-2-14(8-23-17)20(28)29)12-18-6-3-15(9-24-18)21(30)31/h2-15,18,31-32,34-35,41,43-44,46-47H,16-17,19-23H2,1H3;1-6,11-13,27-29,38-43H,7-10,14-20H2,(H,36,46);1-14,17,38-40H,15-16,18-23H2,(H,36,42);1-10,15,24H,11-14,16-18H2;1-8,11-13,22,28-29H,9-10,14-17H2;1-9H,10-12H2,(H,26,27)(H,28,29)(H,30,31)/p-2/t31-,32+,34+,35+;27-,28+,29-;;;22-;/m01..1./s1
InChIKeyKMJVUKWSPWXDGV-HHGFGWPPSA-L
MW3082.48 g/mol
LogP4.25
Rot. Bonds79

About 6-[[bis[(5-carboxylato-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate;(4R)-1-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-4,5-dihydroxypentan-1-one;2-[4-[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-2-oxoethyl]phenyl]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]acetamide;2-[4-[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-2-oxoethyl]phenyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide;[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-piperazin-4-ium-1-ylmethanone;6-[[[5-[(4S)-4,5-dihydroxypentanoyl]-2-pyridinyl]methyl-[[5-[(4R)-4,5-dihydroxypentanoyl]-2-pyridinyl]methyl]amino]methyl]-N-[(2R)-2,3-dihydroxypropyl]pyridine-3-carboxamide

6-[[bis[(5-carboxylato-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate;(4R)-1-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-4,5-dihydroxypentan-1-one;2-[4-[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-2-oxoethyl]phenyl]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]acetamide;2-[4-[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-2-oxoethyl]phenyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide;[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-piperazin-4-ium-1-ylmethanone;6-[[[5-[(4S)-4,5-dihydroxypentanoyl]-2-pyridinyl]methyl-[[5-[(4R)-4,5-dihydroxypentanoyl]-2-pyridinyl]methyl]amino]methyl]-N-[(2R)-2,3-dihydroxypropyl]pyridine-3-carboxamide (PubChem CID 159176886) has the molecular formula C166H185N29O31-2 and a molecular weight of 3082.48 g/mol. Its IUPAC name is 6-[[bis[(5-carboxylato-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate;(4R)-1-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-4,5-dihydroxypentan-1-one;2-[4-[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-2-oxoethyl]phenyl]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]acetamide;2-[4-[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-2-oxoethyl]phenyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide;[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-piperazin-4-ium-1-ylmethanone;6-[[[5-[(4S)-4,5-dihydroxypentanoyl]-2-pyridinyl]methyl-[[5-[(4R)-4,5-dihydroxypentanoyl]-2-pyridinyl]methyl]amino]methyl]-N-[(2R)-2,3-dihydroxypropyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[[bis[(5-carboxylato-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate;(4R)-1-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-4,5-dihydroxypentan-1-one;2-[4-[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-2-oxoethyl]phenyl]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]acetamide;2-[4-[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-2-oxoethyl]phenyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide;[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-piperazin-4-ium-1-ylmethanone;6-[[[5-[(4S)-4,5-dihydroxypentanoyl]-2-pyridinyl]methyl-[[5-[(4R)-4,5-dihydroxypentanoyl]-2-pyridinyl]methyl]amino]methyl]-N-[(2R)-2,3-dihydroxypropyl]pyridine-3-carboxamide
PubChem CID159176886
Molecular FormulaC166H185N29O31-2
Molecular Weight3082.48 g/mol
Exact Mass3080.38
IUPAC Name6-[[bis[(5-carboxylato-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate;(4R)-1-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-4,5-dihydroxypentan-1-one;2-[4-[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-2-oxoethyl]phenyl]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]acetamide;2-[4-[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-2-oxoethyl]phenyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide;[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-piperazin-4-ium-1-ylmethanone;6-[[[5-[(4S)-4,5-dihydroxypentanoyl]-2-pyridinyl]methyl-[[5-[(4R)-4,5-dihydroxypentanoyl]-2-pyridinyl]methyl]amino]methyl]-N-[(2R)-2,3-dihydroxypropyl]pyridine-3-carboxamide
SMILESCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)Cc1ccc(CC(=O)c2ccc(CN(Cc3ccccn3)Cc3ccccn3)nc2)cc1.O=C(CC[C@@H](O)CO)c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1.O=C(CC[C@H](O)CO)c1ccc(CN(Cc2ccc(C(=O)CC[C@@H](O)CO)cn2)Cc2ccc(C(=O)NC[C@@H](O)CO)cn2)nc1.O=C(Cc1ccc(CC(=O)c2ccc(CN(Cc3ccccn3)Cc3ccccn3)nc2)cc1)NC(CO)(CO)CO.O=C([O-])c1ccc(CN(Cc2ccc(C(=O)[O-])cn2)Cc2ccc(C(=O)[O-])cn2)nc1.O=C(c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1)N1CC[NH2+]CC1
InChIInChI=1S/C35H41N5O7.C32H41N5O9.C32H35N5O5.C23H26N6O.C23H26N4O3.C21H18N4O6/c1-39(22-31(43)34(46)35(47)32(44)23-41)33(45)17-25-10-8-24(9-11-25)16-30(42)26-12-13-29(38-18-26)21-40(19-27-6-2-4-14-36-27)20-28-7-3-5-15-37-28;38-18-27(41)7-9-30(44)21-1-4-24(33-11-21)15-37(16-25-5-2-22(12-34-25)31(45)10-8-28(42)19-39)17-26-6-3-23(13-35-26)32(46)36-14-29(43)20-40;38-21-32(22-39,23-40)36-31(42)16-25-9-7-24(8-10-25)15-30(41)26-11-12-29(35-17-26)20-37(18-27-5-1-3-13-33-27)19-28-6-2-4-14-34-28;30-23(29-13-11-24-12-14-29)19-7-8-22(27-15-19)18-28(16-20-5-1-3-9-25-20)17-21-6-2-4-10-26-21;28-17-22(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;26-19(27)13-1-4-16(22-7-13)10-25(11-17-5-2-14(8-23-17)20(28)29)12-18-6-3-15(9-24-18)21(30)31/h2-15,18,31-32,34-35,41,43-44,46-47H,16-17,19-23H2,1H3;1-6,11-13,27-29,38-43H,7-10,14-20H2,(H,36,46);1-14,17,38-40H,15-16,18-23H2,(H,36,42);1-10,15,24H,11-14,16-18H2;1-8,11-13,22,28-29H,9-10,14-17H2;1-9H,10-12H2,(H,26,27)(H,28,29)(H,30,31)/p-2/t31-,32+,34+,35+;27-,28+,29-;;;22-;/m01..1./s1
InChIKeyKMJVUKWSPWXDGV-HHGFGWPPSA-L
XLogP4.25
TPSA896.31 Ų
H-Bond Donors19
H-Bond Acceptors55
Rotatable Bonds79
Heavy Atoms226
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003082.48
LogP ≤ 54.25
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1055

Analyze 6-[[bis[(5-carboxylato-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate;(4R)-1-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-4,5-dihydroxypentan-1-one;2-[4-[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-2-oxoethyl]phenyl]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]acetamide;2-[4-[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-2-oxoethyl]phenyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide;[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-piperazin-4-ium-1-ylmethanone;6-[[[5-[(4S)-4,5-dihydroxypentanoyl]-2-pyridinyl]methyl-[[5-[(4R)-4,5-dihydroxypentanoyl]-2-pyridinyl]methyl]amino]methyl]-N-[(2R)-2,3-dihydroxypropyl]pyridine-3-carboxamide with MolForge

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Launch Full Analysis

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
6-[[bis[[5-[[(2S)-2,3-dihydroxypropyl]carbamoyl]-2-pyridinyl]methyl]amino]methyl]-N-(2,3-dihydroxypropyl)pyridine-3-carboxamide
CID 167019978
4-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]piperazine-1-carboxylic acid
CID 134264032
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
2-[4-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]-1H-diazet-2-yl]phenyl]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]acetamide
CID 166650707
6-[[bis[[5-[methyl-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]carbamoyl]-2-pyridinyl]methyl]amino]methyl]-N-methyl-N-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]pyridine-3-carboxamide
CID 166650684
6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]-N-[2-(prop-2-enoylamino)ethyl]pyridine-3-carboxamide
CID 59307246
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-pyridin-2-ylacetamide
CID 107845294
ethyl 4-[4-(pyridin-2-ylmethylcarbamoyl)benzoyl]piperazine-1-carboxylate
CID 109047539
N-(2-hydroxy-3-isoquinolin-3-ylpropyl)-4-(morpholine-4-carbonyl)benzamide
CID 118929954
[2-(pyridin-2-ylmethylamino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 109249233
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

Frequently Asked Questions

What is the IUPAC name of 6-[[bis[(5-carboxylato-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate;(4R)-1-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-4,5-dihydroxypentan-1-one;2-[4-[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-2-oxoethyl]phenyl]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]acetamide;2-[4-[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-2-oxoethyl]phenyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide;[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-piperazin-4-ium-1-ylmethanone;6-[[[5-[(4S)-4,5-dihydroxypentanoyl]-2-pyridinyl]methyl-[[5-[(4R)-4,5-dihydroxypentanoyl]-2-pyridinyl]methyl]amino]methyl]-N-[(2R)-2,3-dihydroxypropyl]pyridine-3-carboxamide?
The IUPAC name of 6-[[bis[(5-carboxylato-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate;(4R)-1-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-4,5-dihydroxypentan-1-one;2-[4-[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-2-oxoethyl]phenyl]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]acetamide;2-[4-[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-2-oxoethyl]phenyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide;[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-piperazin-4-ium-1-ylmethanone;6-[[[5-[(4S)-4,5-dihydroxypentanoyl]-2-pyridinyl]methyl-[[5-[(4R)-4,5-dihydroxypentanoyl]-2-pyridinyl]methyl]amino]methyl]-N-[(2R)-2,3-dihydroxypropyl]pyridine-3-carboxamide (CID 159176886) is 6-[[bis[(5-carboxylato-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate;(4R)-1-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-4,5-dihydroxypentan-1-one;2-[4-[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-2-oxoethyl]phenyl]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]acetamide;2-[4-[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-2-oxoethyl]phenyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide;[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-piperazin-4-ium-1-ylmethanone;6-[[[5-[(4S)-4,5-dihydroxypentanoyl]-2-pyridinyl]methyl-[[5-[(4R)-4,5-dihydroxypentanoyl]-2-pyridinyl]methyl]amino]methyl]-N-[(2R)-2,3-dihydroxypropyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[[bis[(5-carboxylato-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate;(4R)-1-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-4,5-dihydroxypentan-1-one;2-[4-[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-2-oxoethyl]phenyl]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]acetamide;2-[4-[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-2-oxoethyl]phenyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide;[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-piperazin-4-ium-1-ylmethanone;6-[[[5-[(4S)-4,5-dihydroxypentanoyl]-2-pyridinyl]methyl-[[5-[(4R)-4,5-dihydroxypentanoyl]-2-pyridinyl]methyl]amino]methyl]-N-[(2R)-2,3-dihydroxypropyl]pyridine-3-carboxamide?
The canonical SMILES for 6-[[bis[(5-carboxylato-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate;(4R)-1-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-4,5-dihydroxypentan-1-one;2-[4-[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-2-oxoethyl]phenyl]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]acetamide;2-[4-[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-2-oxoethyl]phenyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide;[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-piperazin-4-ium-1-ylmethanone;6-[[[5-[(4S)-4,5-dihydroxypentanoyl]-2-pyridinyl]methyl-[[5-[(4R)-4,5-dihydroxypentanoyl]-2-pyridinyl]methyl]amino]methyl]-N-[(2R)-2,3-dihydroxypropyl]pyridine-3-carboxamide is CN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)Cc1ccc(CC(=O)c2ccc(CN(Cc3ccccn3)Cc3ccccn3)nc2)cc1.O=C(CC[C@@H](O)CO)c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1.O=C(CC[C@H](O)CO)c1ccc(CN(Cc2ccc(C(=O)CC[C@@H](O)CO)cn2)Cc2ccc(C(=O)NC[C@@H](O)CO)cn2)nc1.O=C(Cc1ccc(CC(=O)c2ccc(CN(Cc3ccccn3)Cc3ccccn3)nc2)cc1)NC(CO)(CO)CO.O=C([O-])c1ccc(CN(Cc2ccc(C(=O)[O-])cn2)Cc2ccc(C(=O)[O-])cn2)nc1.O=C(c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1)N1CC[NH2+]CC1.
What is the InChIKey of 6-[[bis[(5-carboxylato-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate;(4R)-1-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-4,5-dihydroxypentan-1-one;2-[4-[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-2-oxoethyl]phenyl]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]acetamide;2-[4-[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-2-oxoethyl]phenyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide;[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-piperazin-4-ium-1-ylmethanone;6-[[[5-[(4S)-4,5-dihydroxypentanoyl]-2-pyridinyl]methyl-[[5-[(4R)-4,5-dihydroxypentanoyl]-2-pyridinyl]methyl]amino]methyl]-N-[(2R)-2,3-dihydroxypropyl]pyridine-3-carboxamide?
The InChIKey is KMJVUKWSPWXDGV-HHGFGWPPSA-L. The full InChI is InChI=1S/C35H41N5O7.C32H41N5O9.C32H35N5O5.C23H26N6O.C23H26N4O3.C21H18N4O6/c1-39(22-31(43)34(46)35(47)32(44)23-41)33(45)17-25-10-8-24(9-11-25)16-30(42)26-12-13-29(38-18-26)21-40(19-27-6-2-4-14-36-27)20-28-7-3-5-15-37-28;38-18-27(41)7-9-30(44)21-1-4-24(33-11-21)15-37(16-25-5-2-22(12-34-25)31(45)10-8-28(42)19-39)17-26-6-3-23(13-35-26)32(46)36-14-29(43)20-40;38-21-32(22-39,23-40)36-31(42)16-25-9-7-24(8-10-25)15-30(41)26-11-12-29(35-17-26)20-37(18-27-5-1-3-13-33-27)19-28-6-2-4-14-34-28;30-23(29-13-11-24-12-14-29)19-7-8-22(27-15-19)18-28(16-20-5-1-3-9-25-20)17-21-6-2-4-10-26-21;28-17-22(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;26-19(27)13-1-4-16(22-7-13)10-25(11-17-5-2-14(8-23-17)20(28)29)12-18-6-3-15(9-24-18)21(30)31/h2-15,18,31-32,34-35,41,43-44,46-47H,16-17,19-23H2,1H3;1-6,11-13,27-29,38-43H,7-10,14-20H2,(H,36,46);1-14,17,38-40H,15-16,18-23H2,(H,36,42);1-10,15,24H,11-14,16-18H2;1-8,11-13,22,28-29H,9-10,14-17H2;1-9H,10-12H2,(H,26,27)(H,28,29)(H,30,31)/p-2/t31-,32+,34+,35+;27-,28+,29-;;;22-;/m01..1./s1.
What are the key properties of 6-[[bis[(5-carboxylato-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate;(4R)-1-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-4,5-dihydroxypentan-1-one;2-[4-[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-2-oxoethyl]phenyl]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]acetamide;2-[4-[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-2-oxoethyl]phenyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide;[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-piperazin-4-ium-1-ylmethanone;6-[[[5-[(4S)-4,5-dihydroxypentanoyl]-2-pyridinyl]methyl-[[5-[(4R)-4,5-dihydroxypentanoyl]-2-pyridinyl]methyl]amino]methyl]-N-[(2R)-2,3-dihydroxypropyl]pyridine-3-carboxamide?
6-[[bis[(5-carboxylato-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate;(4R)-1-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-4,5-dihydroxypentan-1-one;2-[4-[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-2-oxoethyl]phenyl]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]acetamide;2-[4-[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-2-oxoethyl]phenyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide;[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-piperazin-4-ium-1-ylmethanone;6-[[[5-[(4S)-4,5-dihydroxypentanoyl]-2-pyridinyl]methyl-[[5-[(4R)-4,5-dihydroxypentanoyl]-2-pyridinyl]methyl]amino]methyl]-N-[(2R)-2,3-dihydroxypropyl]pyridine-3-carboxamide has a molecular weight of 3082.48 g/mol, XLogP of 4.25, 79 rotatable bonds, 19 hydrogen bond donors, and 55 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[bis[(5-carboxylato-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate;(4R)-1-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-4,5-dihydroxypentan-1-one;2-[4-[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-2-oxoethyl]phenyl]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]acetamide;2-[4-[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-2-oxoethyl]phenyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide;[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-piperazin-4-ium-1-ylmethanone;6-[[[5-[(4S)-4,5-dihydroxypentanoyl]-2-pyridinyl]methyl-[[5-[(4R)-4,5-dihydroxypentanoyl]-2-pyridinyl]methyl]amino]methyl]-N-[(2R)-2,3-dihydroxypropyl]pyridine-3-carboxamide is sourced from PubChem (CID 159176886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).