(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

C44H94Cl2N10O13S — CID 158954945

IUPAC(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
SMILESCl.Cl.NCCCC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)NCCN.[2H]CS.[H]/N=C(/CCCCCC/C(=N/[H])OC)OC.[H]/N=C(/CCCCCC/C(N)=N\CCC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CC(=O)NC)CCCNC
InChIInChI=1S/C22H45N5O5.C11H23N3O6.C10H20N2O2.CH4S.2ClH/c1-25-13-7-10-16(23)9-5-3-4-6-12-19(24)27-14-8-11-17(28)21(31)22(32)18(29)15-20(30)26-2;12-3-1-2-6(15)7(16)8(17)9(18)10(19)11(20)14-5-4-13;1-13-9(11)7-5-3-4-6-8-10(12)14-2;1-2;;/h17-18,21-23,25,28-29,31-32H,3-15H2,1-2H3,(H2,24,27)(H,26,30);7-10,16-19H,1-5,12-13H2,(H,14,20);11-12H,3-8H2,1-2H3;2H,1H3;2*1H/b23-16-;;11-9-,12-10-;;;/t17-,18+,21+,22-;7-,8+,9+,10-;;;;/m10..../s1/i;;;1D;;
InChIKeyKIWFCBHFYHLOGC-FFRUZDHLSA-N
MW1075.27 g/mol
LogP-0.16
Rot. Bonds37

About (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

(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 (PubChem CID 158954945) has the molecular formula C44H94Cl2N10O13S and a molecular weight of 1075.27 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158954945
Molecular FormulaC44H94Cl2N10O13S
Molecular Weight1075.27 g/mol
Exact Mass1073.62
IUPAC Name(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
SMILESCl.Cl.NCCCC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)NCCN.[2H]CS.[H]/N=C(/CCCCCC/C(=N/[H])OC)OC.[H]/N=C(/CCCCCC/C(N)=N\CCC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CC(=O)NC)CCCNC
InChIInChI=1S/C22H45N5O5.C11H23N3O6.C10H20N2O2.CH4S.2ClH/c1-25-13-7-10-16(23)9-5-3-4-6-12-19(24)27-14-8-11-17(28)21(31)22(32)18(29)15-20(30)26-2;12-3-1-2-6(15)7(16)8(17)9(18)10(19)11(20)14-5-4-13;1-13-9(11)7-5-3-4-6-8-10(12)14-2;1-2;;/h17-18,21-23,25,28-29,31-32H,3-15H2,1-2H3,(H2,24,27)(H,26,30);7-10,16-19H,1-5,12-13H2,(H,14,20);11-12H,3-8H2,1-2H3;2H,1H3;2*1H/b23-16-;;11-9-,12-10-;;;/t17-,18+,21+,22-;7-,8+,9+,10-;;;;/m10..../s1/i;;;1D;;
InChIKeyKIWFCBHFYHLOGC-FFRUZDHLSA-N
XLogP-0.16
TPSA429.57 Ų
H-Bond Donors18
H-Bond Acceptors21
Rotatable Bonds37
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001075.27
LogP ≤ 5-0.16
H-Bond Donors ≤ 518
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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
(2R,3S,4R,5S)-N-[2-[(1,8-diamino-8-propyliminooctylidene)amino]ethyl]-2,3,4,5-tetrahydroxy-N'-methylhexanediamide
CID 164711241
(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
2-[6-imino-11-(methylamino)undecyl]guanidine
CID 58076497
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
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
2-amino-N-[2-[2-aminoethyl-[5-[2-[2-[[4-(diaminomethylamino)-2-(methylamino)butanoyl]amino]ethylamino]ethyl-[2-[2-[[7-(ethyldisulfanyl)-4-iminoheptyl]amino]ethyl-[2-(methylamino)ethyl]amino]ethyl]amino]pentyl]amino]ethyl]-5-(diaminomethylideneamino)pentanamide
CID 162073533
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
(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
3-amino-N-[4-(3-aminopropylamino)butyl]-10-(diaminomethylideneamino)-2-hydroxy-4-oxodecanamide;trihydrochloride
CID 173398796
(2R,3S,4R,5R)-N-(5-aminopentyl)-2,3,4,5,6-pentahydroxyhexanamide
CID 102510568

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cl.Cl.NCCCC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)NCCN.[2H]CS.[H]/N=C(/CCCCCC/C(=N/[H])OC)OC.[H]/N=C(/CCCCCC/C(N)=N\CCC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CC(=O)NC)CCCNC.
What is the InChIKey of (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?
The InChIKey is KIWFCBHFYHLOGC-FFRUZDHLSA-N. The full InChI is InChI=1S/C22H45N5O5.C11H23N3O6.C10H20N2O2.CH4S.2ClH/c1-25-13-7-10-16(23)9-5-3-4-6-12-19(24)27-14-8-11-17(28)21(31)22(32)18(29)15-20(30)26-2;12-3-1-2-6(15)7(16)8(17)9(18)10(19)11(20)14-5-4-13;1-13-9(11)7-5-3-4-6-8-10(12)14-2;1-2;;/h17-18,21-23,25,28-29,31-32H,3-15H2,1-2H3,(H2,24,27)(H,26,30);7-10,16-19H,1-5,12-13H2,(H,14,20);11-12H,3-8H2,1-2H3;2H,1H3;2*1H/b23-16-;;11-9-,12-10-;;;/t17-,18+,21+,22-;7-,8+,9+,10-;;;;/m10..../s1/i;;;1D;;.
What are the key properties of (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?
(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 has a molecular weight of 1075.27 g/mol, XLogP of -0.16, 37 rotatable bonds, 18 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158954945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).