(2S,3R,4S,5R)-N,N'-bis(2-aminoethyl)-2,3,4,5-tetrahydroxyhexanediamide;(2R,3S,4R,5S)-N-[2-[[1,8-diamino-8-[2-(methylamino)ethylimino]octylidene]amino]ethyl]-2,3,4,5-tetrahydroxy-N'-methylhexanediamide;dimethyl octanediimidate;dihydrochloride

C40H85Cl2N13O14 — CID 159321706

IUPAC(2S,3R,4S,5R)-N,N'-bis(2-aminoethyl)-2,3,4,5-tetrahydroxyhexanediamide;(2R,3S,4R,5S)-N-[2-[[1,8-diamino-8-[2-(methylamino)ethylimino]octylidene]amino]ethyl]-2,3,4,5-tetrahydroxy-N'-methylhexanediamide;dimethyl octanediimidate;dihydrochloride
SMILESCNCC/N=C(\N)CCCCCC/C(N)=N\CCNC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)NC.Cl.Cl.NCCNC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)NCCN.[H]/N=C(/CCCCCC/C(=N/[H])OC)OC
InChIInChI=1S/C20H41N7O6.C10H22N4O6.C10H20N2O2.2ClH/c1-23-9-10-25-13(21)7-5-3-4-6-8-14(22)26-11-12-27-20(33)18(31)16(29)15(28)17(30)19(32)24-2;11-1-3-13-9(19)7(17)5(15)6(16)8(18)10(20)14-4-2-12;1-13-9(11)7-5-3-4-6-8-10(12)14-2;;/h15-18,23,28-31H,3-12H2,1-2H3,(H2,21,25)(H2,22,26)(H,24,32)(H,27,33);5-8,15-18H,1-4,11-12H2,(H,13,19)(H,14,20);11-12H,3-8H2,1-2H3;2*1H/b;;11-9-,12-10-;;/t15-,16+,17+,18-;5-,6+,7+,8-;;;/m1..../s1
InChIKeyDMFODTFYODBYQY-QLKNUMFRSA-N
MW1043.10 g/mol
LogP-5.44
Rot. Bonds34

About (2S,3R,4S,5R)-N,N'-bis(2-aminoethyl)-2,3,4,5-tetrahydroxyhexanediamide;(2R,3S,4R,5S)-N-[2-[[1,8-diamino-8-[2-(methylamino)ethylimino]octylidene]amino]ethyl]-2,3,4,5-tetrahydroxy-N'-methylhexanediamide;dimethyl octanediimidate;dihydrochloride

(2S,3R,4S,5R)-N,N'-bis(2-aminoethyl)-2,3,4,5-tetrahydroxyhexanediamide;(2R,3S,4R,5S)-N-[2-[[1,8-diamino-8-[2-(methylamino)ethylimino]octylidene]amino]ethyl]-2,3,4,5-tetrahydroxy-N'-methylhexanediamide;dimethyl octanediimidate;dihydrochloride (PubChem CID 159321706) has the molecular formula C40H85Cl2N13O14 and a molecular weight of 1043.10 g/mol. Its IUPAC name is (2S,3R,4S,5R)-N,N'-bis(2-aminoethyl)-2,3,4,5-tetrahydroxyhexanediamide;(2R,3S,4R,5S)-N-[2-[[1,8-diamino-8-[2-(methylamino)ethylimino]octylidene]amino]ethyl]-2,3,4,5-tetrahydroxy-N'-methylhexanediamide;dimethyl octanediimidate;dihydrochloride.

Molecular Properties

Compound Name(2S,3R,4S,5R)-N,N'-bis(2-aminoethyl)-2,3,4,5-tetrahydroxyhexanediamide;(2R,3S,4R,5S)-N-[2-[[1,8-diamino-8-[2-(methylamino)ethylimino]octylidene]amino]ethyl]-2,3,4,5-tetrahydroxy-N'-methylhexanediamide;dimethyl octanediimidate;dihydrochloride
PubChem CID159321706
Molecular FormulaC40H85Cl2N13O14
Molecular Weight1043.10 g/mol
Exact Mass1041.57
IUPAC Name(2S,3R,4S,5R)-N,N'-bis(2-aminoethyl)-2,3,4,5-tetrahydroxyhexanediamide;(2R,3S,4R,5S)-N-[2-[[1,8-diamino-8-[2-(methylamino)ethylimino]octylidene]amino]ethyl]-2,3,4,5-tetrahydroxy-N'-methylhexanediamide;dimethyl octanediimidate;dihydrochloride
SMILESCNCC/N=C(\N)CCCCCC/C(N)=N\CCNC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)NC.Cl.Cl.NCCNC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)NCCN.[H]/N=C(/CCCCCC/C(=N/[H])OC)OC
InChIInChI=1S/C20H41N7O6.C10H22N4O6.C10H20N2O2.2ClH/c1-23-9-10-25-13(21)7-5-3-4-6-8-14(22)26-11-12-27-20(33)18(31)16(29)15(28)17(30)19(32)24-2;11-1-3-13-9(19)7(17)5(15)6(16)8(18)10(20)14-4-2-12;1-13-9(11)7-5-3-4-6-8-10(12)14-2;;/h15-18,23,28-31H,3-12H2,1-2H3,(H2,21,25)(H2,22,26)(H,24,32)(H,27,33);5-8,15-18H,1-4,11-12H2,(H,13,19)(H,14,20);11-12H,3-8H2,1-2H3;2*1H/b;;11-9-,12-10-;;/t15-,16+,17+,18-;5-,6+,7+,8-;;;/m1..../s1
InChIKeyDMFODTFYODBYQY-QLKNUMFRSA-N
XLogP-5.44
TPSA485.23 Ų
H-Bond Donors19
H-Bond Acceptors21
Rotatable Bonds34
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001043.10
LogP ≤ 5-5.44
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S,3R,4S,5R)-N,N'-bis(2-aminoethyl)-2,3,4,5-tetrahydroxyhexanediamide;(2R,3S,4R,5S)-N-[2-[[1,8-diamino-8-[2-(methylamino)ethylimino]octylidene]amino]ethyl]-2,3,4,5-tetrahydroxy-N'-methylhexanediamide;dimethyl octanediimidate;dihydrochloride with MolForge

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Related Compounds

(2R,3S,4R,5S)-N-[2-[(1,8-diamino-8-propyliminooctylidene)amino]ethyl]-2,3,4,5-tetrahydroxy-N'-methylhexanediamide
CID 164711241
(2S,3R,4S,5R)-9-amino-N-(2-aminoethyl)-2,3,4,5-tetrahydroxy-6-oxononanamide;(3S,4R,5S,6R)-9-[[1-amino-8-imino-11-(methylamino)undecylidene]amino]-3,4,5,6-tetrahydroxy-N-methylnonanamide;deuteriomethanethiol;dimethyl octanediimidate;dihydrochloride
CID 158954945
(2R,3S,4R,5S)-N-[2-[[1,8-diamino-8-[2-(tert-butylamino)ethylimino]octylidene]amino]ethyl]-2,3,4,5-tetrahydroxy-N'-methylhexanediamide
CID 90382683
(2S,3R,4S,5R)-N-tert-butyl-N'-[2-[[1,8-diamino-8-[2-(3-methylpentan-3-ylamino)ethylimino]octylidene]amino]ethyl]-2,3,4,5-tetrahydroxyhexanediamide
CID 90382243
2-(1-aminopentylideneamino)acetic acid;methyl pentanimidate;hydrochloride
CID 161011077
(2S,3R,4S,5R)-N,N'-bis(2-aminoethyl)-2,3,4,5-tetrahydroxyhexanediamide
CID 59188977
(2R,3S,4R,5S)-N-[2-[[1,8-diamino-8-[2-(3-methylhexan-3-ylamino)ethylimino]octylidene]amino]ethyl]-2,3,4,5-tetrahydroxy-N'-(3-methylhexan-3-yl)hexanediamide
CID 147447043
methane;methyl N'-[7-(3-methylbutanoylamino)heptyl]carbamimidate;methyl 6-(3-methylbutanoylamino)hexanimidate;methyl 8-(3-methylbutanoylamino)octanimidate;methyl N'-[5-(3-methylbutanoylamino)pentyl]carbamimidate
CID 158185716
N-(2-aminoethyl)-2,3,4,5-tetrahydroxy-N'-propylhexanediamide
CID 91190770
(3S,4S)-6-(2-aminoethylamino)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 89221641
methyl (2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-[5-[[(2R,3S,4R,5S)-6-(5-aminopentylamino)-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoyl]amino]pentylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoate
CID 158005955
methyl (2S,3S,4S,5R)-6-[2-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethylamino]ethylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoate
CID 88953763

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-N,N'-bis(2-aminoethyl)-2,3,4,5-tetrahydroxyhexanediamide;(2R,3S,4R,5S)-N-[2-[[1,8-diamino-8-[2-(methylamino)ethylimino]octylidene]amino]ethyl]-2,3,4,5-tetrahydroxy-N'-methylhexanediamide;dimethyl octanediimidate;dihydrochloride?
The IUPAC name of (2S,3R,4S,5R)-N,N'-bis(2-aminoethyl)-2,3,4,5-tetrahydroxyhexanediamide;(2R,3S,4R,5S)-N-[2-[[1,8-diamino-8-[2-(methylamino)ethylimino]octylidene]amino]ethyl]-2,3,4,5-tetrahydroxy-N'-methylhexanediamide;dimethyl octanediimidate;dihydrochloride (CID 159321706) is (2S,3R,4S,5R)-N,N'-bis(2-aminoethyl)-2,3,4,5-tetrahydroxyhexanediamide;(2R,3S,4R,5S)-N-[2-[[1,8-diamino-8-[2-(methylamino)ethylimino]octylidene]amino]ethyl]-2,3,4,5-tetrahydroxy-N'-methylhexanediamide;dimethyl octanediimidate;dihydrochloride.
What is the SMILES notation for (2S,3R,4S,5R)-N,N'-bis(2-aminoethyl)-2,3,4,5-tetrahydroxyhexanediamide;(2R,3S,4R,5S)-N-[2-[[1,8-diamino-8-[2-(methylamino)ethylimino]octylidene]amino]ethyl]-2,3,4,5-tetrahydroxy-N'-methylhexanediamide;dimethyl octanediimidate;dihydrochloride?
The canonical SMILES for (2S,3R,4S,5R)-N,N'-bis(2-aminoethyl)-2,3,4,5-tetrahydroxyhexanediamide;(2R,3S,4R,5S)-N-[2-[[1,8-diamino-8-[2-(methylamino)ethylimino]octylidene]amino]ethyl]-2,3,4,5-tetrahydroxy-N'-methylhexanediamide;dimethyl octanediimidate;dihydrochloride is CNCC/N=C(\N)CCCCCC/C(N)=N\CCNC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)NC.Cl.Cl.NCCNC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)NCCN.[H]/N=C(/CCCCCC/C(=N/[H])OC)OC.
What is the InChIKey of (2S,3R,4S,5R)-N,N'-bis(2-aminoethyl)-2,3,4,5-tetrahydroxyhexanediamide;(2R,3S,4R,5S)-N-[2-[[1,8-diamino-8-[2-(methylamino)ethylimino]octylidene]amino]ethyl]-2,3,4,5-tetrahydroxy-N'-methylhexanediamide;dimethyl octanediimidate;dihydrochloride?
The InChIKey is DMFODTFYODBYQY-QLKNUMFRSA-N. The full InChI is InChI=1S/C20H41N7O6.C10H22N4O6.C10H20N2O2.2ClH/c1-23-9-10-25-13(21)7-5-3-4-6-8-14(22)26-11-12-27-20(33)18(31)16(29)15(28)17(30)19(32)24-2;11-1-3-13-9(19)7(17)5(15)6(16)8(18)10(20)14-4-2-12;1-13-9(11)7-5-3-4-6-8-10(12)14-2;;/h15-18,23,28-31H,3-12H2,1-2H3,(H2,21,25)(H2,22,26)(H,24,32)(H,27,33);5-8,15-18H,1-4,11-12H2,(H,13,19)(H,14,20);11-12H,3-8H2,1-2H3;2*1H/b;;11-9-,12-10-;;/t15-,16+,17+,18-;5-,6+,7+,8-;;;/m1..../s1.
What are the key properties of (2S,3R,4S,5R)-N,N'-bis(2-aminoethyl)-2,3,4,5-tetrahydroxyhexanediamide;(2R,3S,4R,5S)-N-[2-[[1,8-diamino-8-[2-(methylamino)ethylimino]octylidene]amino]ethyl]-2,3,4,5-tetrahydroxy-N'-methylhexanediamide;dimethyl octanediimidate;dihydrochloride?
(2S,3R,4S,5R)-N,N'-bis(2-aminoethyl)-2,3,4,5-tetrahydroxyhexanediamide;(2R,3S,4R,5S)-N-[2-[[1,8-diamino-8-[2-(methylamino)ethylimino]octylidene]amino]ethyl]-2,3,4,5-tetrahydroxy-N'-methylhexanediamide;dimethyl octanediimidate;dihydrochloride has a molecular weight of 1043.10 g/mol, XLogP of -5.44, 34 rotatable bonds, 19 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-N,N'-bis(2-aminoethyl)-2,3,4,5-tetrahydroxyhexanediamide;(2R,3S,4R,5S)-N-[2-[[1,8-diamino-8-[2-(methylamino)ethylimino]octylidene]amino]ethyl]-2,3,4,5-tetrahydroxy-N'-methylhexanediamide;dimethyl octanediimidate;dihydrochloride is sourced from PubChem (CID 159321706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).