(3S)-5-amino-1-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-3-[(4-amino-2-hydroxybutyl)amino]-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxypentan-2-one;(3S)-5-amino-1-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(azetidin-3-ylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxypentan-2-one;2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(3-aminopropylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide;2-[2-[2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(azetidin-3-ylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]acetyl]-2-hydroxycyclopropyl]guanidine;2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(azetidin-3-ylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide;2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(diaminomethylideneamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide

C153H300N42O61 — CID 158150857

IUPAC(3S)-5-amino-1-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-3-[(4-amino-2-hydroxybutyl)amino]-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxypentan-2-one;(3S)-5-amino-1-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(azetidin-3-ylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxypentan-2-one;2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(3-aminopropylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide;2-[2-[2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(azetidin-3-ylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]acetyl]-2-hydroxycyclopropyl]guanidine;2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(azetidin-3-ylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide;2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(diaminomethylideneamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide
SMILESNCCC(O)CN[C@@H]1CC[C@@H](CN)O[C@@H]1OC1[C@@H](N)C[C@@H](CC(=O)[C@@H](O)CCN)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)C(N)[C@H]2O)[C@H]1O.NCCCN[C@@H]1CC[C@@H](CN)O[C@@H]1OC1[C@@H](N)C[C@@H](CC(=O)N(O)CCN)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](N)[C@H]2O)[C@H]1O.NCCN(O)C(=O)C[C@@H]1C[C@H](N)C(O[C@H]2O[C@H](CN)CC[C@H]2N=C(N)N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O.NCCN(O)C(=O)C[C@@H]1C[C@H](N)C(O[C@H]2O[C@H](CN)CC[C@H]2NC2CNC2)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)C(N)[C@H]1O.NCC[C@H](O)C(=O)C[C@@H]1C[C@H](N)C(O[C@H]2O[C@H](CN)CC[C@H]2NC2CNC2)[C@H](O)C1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O.NC[C@@H]1CC[C@@H](NC2CNC2)[C@@H](OC2[C@@H](N)C[C@@H](CC(=O)C3(O)CC3N=C(N)N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)O1
InChIInChI=1S/C27H50N8O10.C27H54N6O11.C26H50N6O10.C25H49N7O10.C25H51N7O10.C23H46N8O10/c28-6-12-1-2-14(34-11-7-33-8-11)24(42-12)45-23-13(29)3-10(4-17(37)27(41)5-16(27)35-26(31)32)22(21(23)40)44-25-20(39)18(30)19(38)15(9-36)43-25;28-5-3-13(35)10-33-16-2-1-14(9-30)41-26(16)44-25-15(31)7-12(8-18(37)17(36)4-6-29)24(23(25)40)43-27-22(39)20(32)21(38)19(11-34)42-27;27-4-3-16(34)17(35)6-11-5-14(29)24(42-25-15(32-12-8-31-9-12)2-1-13(7-28)39-25)22(38)23(11)41-26-21(37)19(30)20(36)18(10-33)40-26;26-3-4-32(38)17(34)6-11-5-14(28)23(42-24-15(31-12-8-30-9-12)2-1-13(7-27)39-24)21(37)22(11)41-25-20(36)18(29)19(35)16(10-33)40-25;26-4-1-6-31-15-3-2-13(10-28)39-24(15)42-23-14(29)8-12(9-17(34)32(38)7-5-27)22(21(23)37)41-25-20(36)18(30)19(35)16(11-33)40-25;24-3-4-31(37)14(33)6-9-5-11(26)20(41-21-12(30-23(28)29)2-1-10(7-25)38-21)18(36)19(9)40-22-17(35)15(27)16(34)13(8-32)39-22/h10-16,18-25,33-34,36,38-41H,1-9,28-30H2,(H4,31,32,35);12-17,19-27,33-36,38-40H,1-11,28-32H2;11-16,18-26,31-34,36-38H,1-10,27-30H2;11-16,18-25,30-31,33,35-38H,1-10,26-29H2;12-16,18-25,31,33,35-38H,1-11,26-30H2;9-13,15-22,32,34-37H,1-8,24-27H2,(H4,28,29,30)/t10-,12-,13-,14+,15+,16?,18-,19+,20+,21+,22-,23?,24+,25+,27?;12-,13?,14-,15-,16+,17-,19+,20?,21+,22+,23+,24-,25?,26+,27+;11-,13-,14-,15+,16-,18+,19-,20+,21+,22+,23?,24?,25+,26+;11-,13-,14-,15+,16+,18?,19+,20+,21+,22-,23?,24+,25+;12-,13-,14-,15+,16+,18-,19+,20+,21+,22-,23?,24+,25+;9-,10-,11-,12+,13+,15-,16+,17+,18+,19-,20?,21+,22+/m000000/s1
InChIKeyFVBZUFKHCSHJHL-BNTDHRRESA-N
MW3704.32 g/mol
LogP-35.65
Rot. Bonds78

About (3S)-5-amino-1-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-3-[(4-amino-2-hydroxybutyl)amino]-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxypentan-2-one;(3S)-5-amino-1-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(azetidin-3-ylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxypentan-2-one;2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(3-aminopropylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide;2-[2-[2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(azetidin-3-ylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]acetyl]-2-hydroxycyclopropyl]guanidine;2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(azetidin-3-ylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide;2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(diaminomethylideneamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide

(3S)-5-amino-1-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-3-[(4-amino-2-hydroxybutyl)amino]-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxypentan-2-one;(3S)-5-amino-1-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(azetidin-3-ylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxypentan-2-one;2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(3-aminopropylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide;2-[2-[2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(azetidin-3-ylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]acetyl]-2-hydroxycyclopropyl]guanidine;2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(azetidin-3-ylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide;2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(diaminomethylideneamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide (PubChem CID 158150857) has the molecular formula C153H300N42O61 and a molecular weight of 3704.32 g/mol. Its IUPAC name is (3S)-5-amino-1-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-3-[(4-amino-2-hydroxybutyl)amino]-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxypentan-2-one;(3S)-5-amino-1-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(azetidin-3-ylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxypentan-2-one;2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(3-aminopropylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide;2-[2-[2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(azetidin-3-ylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]acetyl]-2-hydroxycyclopropyl]guanidine;2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(azetidin-3-ylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide;2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(diaminomethylideneamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide.

Molecular Properties

Compound Name(3S)-5-amino-1-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-3-[(4-amino-2-hydroxybutyl)amino]-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxypentan-2-one;(3S)-5-amino-1-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(azetidin-3-ylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxypentan-2-one;2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(3-aminopropylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide;2-[2-[2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(azetidin-3-ylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]acetyl]-2-hydroxycyclopropyl]guanidine;2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(azetidin-3-ylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide;2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(diaminomethylideneamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide
PubChem CID158150857
Molecular FormulaC153H300N42O61
Molecular Weight3704.32 g/mol
Exact Mass3702.17
IUPAC Name(3S)-5-amino-1-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-3-[(4-amino-2-hydroxybutyl)amino]-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxypentan-2-one;(3S)-5-amino-1-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(azetidin-3-ylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxypentan-2-one;2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(3-aminopropylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide;2-[2-[2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(azetidin-3-ylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]acetyl]-2-hydroxycyclopropyl]guanidine;2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(azetidin-3-ylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide;2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(diaminomethylideneamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide
SMILESNCCC(O)CN[C@@H]1CC[C@@H](CN)O[C@@H]1OC1[C@@H](N)C[C@@H](CC(=O)[C@@H](O)CCN)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)C(N)[C@H]2O)[C@H]1O.NCCCN[C@@H]1CC[C@@H](CN)O[C@@H]1OC1[C@@H](N)C[C@@H](CC(=O)N(O)CCN)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](N)[C@H]2O)[C@H]1O.NCCN(O)C(=O)C[C@@H]1C[C@H](N)C(O[C@H]2O[C@H](CN)CC[C@H]2N=C(N)N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O.NCCN(O)C(=O)C[C@@H]1C[C@H](N)C(O[C@H]2O[C@H](CN)CC[C@H]2NC2CNC2)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)C(N)[C@H]1O.NCC[C@H](O)C(=O)C[C@@H]1C[C@H](N)C(O[C@H]2O[C@H](CN)CC[C@H]2NC2CNC2)[C@H](O)C1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O.NC[C@@H]1CC[C@@H](NC2CNC2)[C@@H](OC2[C@@H](N)C[C@@H](CC(=O)C3(O)CC3N=C(N)N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)O1
InChIInChI=1S/C27H50N8O10.C27H54N6O11.C26H50N6O10.C25H49N7O10.C25H51N7O10.C23H46N8O10/c28-6-12-1-2-14(34-11-7-33-8-11)24(42-12)45-23-13(29)3-10(4-17(37)27(41)5-16(27)35-26(31)32)22(21(23)40)44-25-20(39)18(30)19(38)15(9-36)43-25;28-5-3-13(35)10-33-16-2-1-14(9-30)41-26(16)44-25-15(31)7-12(8-18(37)17(36)4-6-29)24(23(25)40)43-27-22(39)20(32)21(38)19(11-34)42-27;27-4-3-16(34)17(35)6-11-5-14(29)24(42-25-15(32-12-8-31-9-12)2-1-13(7-28)39-25)22(38)23(11)41-26-21(37)19(30)20(36)18(10-33)40-26;26-3-4-32(38)17(34)6-11-5-14(28)23(42-24-15(31-12-8-30-9-12)2-1-13(7-27)39-24)21(37)22(11)41-25-20(36)18(29)19(35)16(10-33)40-25;26-4-1-6-31-15-3-2-13(10-28)39-24(15)42-23-14(29)8-12(9-17(34)32(38)7-5-27)22(21(23)37)41-25-20(36)18(30)19(35)16(11-33)40-25;24-3-4-31(37)14(33)6-9-5-11(26)20(41-21-12(30-23(28)29)2-1-10(7-25)38-21)18(36)19(9)40-22-17(35)15(27)16(34)13(8-32)39-22/h10-16,18-25,33-34,36,38-41H,1-9,28-30H2,(H4,31,32,35);12-17,19-27,33-36,38-40H,1-11,28-32H2;11-16,18-26,31-34,36-38H,1-10,27-30H2;11-16,18-25,30-31,33,35-38H,1-10,26-29H2;12-16,18-25,31,33,35-38H,1-11,26-30H2;9-13,15-22,32,34-37H,1-8,24-27H2,(H4,28,29,30)/t10-,12-,13-,14+,15+,16?,18-,19+,20+,21+,22-,23?,24+,25+,27?;12-,13?,14-,15-,16+,17-,19+,20?,21+,22+,23+,24-,25?,26+,27+;11-,13-,14-,15+,16-,18+,19-,20+,21+,22+,23?,24?,25+,26+;11-,13-,14-,15+,16+,18?,19+,20+,21+,22-,23?,24+,25+;12-,13-,14-,15+,16+,18-,19+,20+,21+,22-,23?,24+,25+;9-,10-,11-,12+,13+,15-,16+,17+,18+,19-,20?,21+,22+/m000000/s1
InChIKeyFVBZUFKHCSHJHL-BNTDHRRESA-N
XLogP-35.65
TPSA1836.33 Ų
H-Bond Donors68
H-Bond Acceptors96
Rotatable Bonds78
Heavy Atoms256
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003704.32
LogP ≤ 5-35.65
H-Bond Donors ≤ 568
H-Bond Acceptors ≤ 1096

Analyze (3S)-5-amino-1-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-3-[(4-amino-2-hydroxybutyl)amino]-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxypentan-2-one;(3S)-5-amino-1-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(azetidin-3-ylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxypentan-2-one;2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(3-aminopropylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide;2-[2-[2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(azetidin-3-ylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]acetyl]-2-hydroxycyclopropyl]guanidine;2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(azetidin-3-ylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide;2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(diaminomethylideneamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide with MolForge

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Related Compounds

2-[2-[2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-3-[(4-amino-2-hydroxybutyl)amino]-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]acetyl]-2-hydroxycyclopropyl]guanidine
CID 158630486
N-[5-amino-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[3-[(4-amino-2-hydroxybutyl)amino]-6-(aminomethyl)oxan-2-yl]-3-hydroxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide
CID 91425704
(2S,3R,4S,5S,6R)-4-amino-2-[(1S,2R,4S,6R)-4-amino-6-(4-amino-3-hydroxybutyl)-3-[(2R,3R,6S)-6-(aminomethyl)-3-(3-aminopropylamino)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol
CID 162206160
2-[2-[2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4R,5S,6R)-6-(aminomethyl)-3-(diaminomethylideneamino)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]acetyl]-2-hydroxycyclopropyl]guanidine
CID 162122320
4-amino-N-[5-amino-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[6-(aminomethyl)-3-(3-aminopropylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2,3-dihydroxybutanamide
CID 75288159
2-[2-[2-[(1S,2S,3R,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,5S,6R)-3-amino-5-hydroxy-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-3-hydroxycyclohexyl]acetyl]-2-hydroxycyclopropyl]guanidine
CID 159121054
(2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,4S,6R)-4-amino-3-[(2R,3R,6S)-6-(aminomethyl)-3-(3-aminopropylamino)oxan-2-yl]oxy-6-(1,3-dihydroxypropan-2-ylamino)-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol
CID 67890991
5-amino-1-[(1S,2S,3R,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,5S,6R)-6-(aminomethyl)-3-(3-aminopropylamino)-5-hydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-3,4-dihydroxypentan-2-one
CID 159878657
N-[(1R,2S,3S,4R,5S)-5-amino-4-[(2R,3R,5S,6R)-3-amino-6-[[(5-amino-2-hydroxypentyl)amino]methyl]-5-hydroxyoxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide
CID 67891889
2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide
CID 159689476
2-[(1S,2S,3R,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,5S,6R)-3-amino-6-[(2,3-dihydroxypropylamino)methyl]-5-hydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide
CID 157068604
2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,5S,6R)-3-amino-6-[(2,3-dihydroxypropylamino)methyl]-5-hydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide
CID 158444525

Frequently Asked Questions

What is the IUPAC name of (3S)-5-amino-1-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-3-[(4-amino-2-hydroxybutyl)amino]-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxypentan-2-one;(3S)-5-amino-1-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(azetidin-3-ylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxypentan-2-one;2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(3-aminopropylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide;2-[2-[2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(azetidin-3-ylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]acetyl]-2-hydroxycyclopropyl]guanidine;2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(azetidin-3-ylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide;2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(diaminomethylideneamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide?
The IUPAC name of (3S)-5-amino-1-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-3-[(4-amino-2-hydroxybutyl)amino]-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxypentan-2-one;(3S)-5-amino-1-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(azetidin-3-ylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxypentan-2-one;2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(3-aminopropylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide;2-[2-[2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(azetidin-3-ylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]acetyl]-2-hydroxycyclopropyl]guanidine;2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(azetidin-3-ylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide;2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(diaminomethylideneamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide (CID 158150857) is (3S)-5-amino-1-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-3-[(4-amino-2-hydroxybutyl)amino]-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxypentan-2-one;(3S)-5-amino-1-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(azetidin-3-ylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxypentan-2-one;2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(3-aminopropylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide;2-[2-[2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(azetidin-3-ylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]acetyl]-2-hydroxycyclopropyl]guanidine;2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(azetidin-3-ylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide;2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(diaminomethylideneamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide.
What is the SMILES notation for (3S)-5-amino-1-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-3-[(4-amino-2-hydroxybutyl)amino]-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxypentan-2-one;(3S)-5-amino-1-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(azetidin-3-ylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxypentan-2-one;2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(3-aminopropylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide;2-[2-[2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(azetidin-3-ylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]acetyl]-2-hydroxycyclopropyl]guanidine;2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(azetidin-3-ylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide;2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(diaminomethylideneamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide?
The canonical SMILES for (3S)-5-amino-1-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-3-[(4-amino-2-hydroxybutyl)amino]-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxypentan-2-one;(3S)-5-amino-1-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(azetidin-3-ylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxypentan-2-one;2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(3-aminopropylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide;2-[2-[2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(azetidin-3-ylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]acetyl]-2-hydroxycyclopropyl]guanidine;2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(azetidin-3-ylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide;2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(diaminomethylideneamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide is NCCC(O)CN[C@@H]1CC[C@@H](CN)O[C@@H]1OC1[C@@H](N)C[C@@H](CC(=O)[C@@H](O)CCN)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)C(N)[C@H]2O)[C@H]1O.NCCCN[C@@H]1CC[C@@H](CN)O[C@@H]1OC1[C@@H](N)C[C@@H](CC(=O)N(O)CCN)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](N)[C@H]2O)[C@H]1O.NCCN(O)C(=O)C[C@@H]1C[C@H](N)C(O[C@H]2O[C@H](CN)CC[C@H]2N=C(N)N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O.NCCN(O)C(=O)C[C@@H]1C[C@H](N)C(O[C@H]2O[C@H](CN)CC[C@H]2NC2CNC2)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)C(N)[C@H]1O.NCC[C@H](O)C(=O)C[C@@H]1C[C@H](N)C(O[C@H]2O[C@H](CN)CC[C@H]2NC2CNC2)[C@H](O)C1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O.NC[C@@H]1CC[C@@H](NC2CNC2)[C@@H](OC2[C@@H](N)C[C@@H](CC(=O)C3(O)CC3N=C(N)N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)O1.
What is the InChIKey of (3S)-5-amino-1-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-3-[(4-amino-2-hydroxybutyl)amino]-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxypentan-2-one;(3S)-5-amino-1-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(azetidin-3-ylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxypentan-2-one;2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(3-aminopropylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide;2-[2-[2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(azetidin-3-ylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]acetyl]-2-hydroxycyclopropyl]guanidine;2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(azetidin-3-ylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide;2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(diaminomethylideneamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide?
The InChIKey is FVBZUFKHCSHJHL-BNTDHRRESA-N. The full InChI is InChI=1S/C27H50N8O10.C27H54N6O11.C26H50N6O10.C25H49N7O10.C25H51N7O10.C23H46N8O10/c28-6-12-1-2-14(34-11-7-33-8-11)24(42-12)45-23-13(29)3-10(4-17(37)27(41)5-16(27)35-26(31)32)22(21(23)40)44-25-20(39)18(30)19(38)15(9-36)43-25;28-5-3-13(35)10-33-16-2-1-14(9-30)41-26(16)44-25-15(31)7-12(8-18(37)17(36)4-6-29)24(23(25)40)43-27-22(39)20(32)21(38)19(11-34)42-27;27-4-3-16(34)17(35)6-11-5-14(29)24(42-25-15(32-12-8-31-9-12)2-1-13(7-28)39-25)22(38)23(11)41-26-21(37)19(30)20(36)18(10-33)40-26;26-3-4-32(38)17(34)6-11-5-14(28)23(42-24-15(31-12-8-30-9-12)2-1-13(7-27)39-24)21(37)22(11)41-25-20(36)18(29)19(35)16(10-33)40-25;26-4-1-6-31-15-3-2-13(10-28)39-24(15)42-23-14(29)8-12(9-17(34)32(38)7-5-27)22(21(23)37)41-25-20(36)18(30)19(35)16(11-33)40-25;24-3-4-31(37)14(33)6-9-5-11(26)20(41-21-12(30-23(28)29)2-1-10(7-25)38-21)18(36)19(9)40-22-17(35)15(27)16(34)13(8-32)39-22/h10-16,18-25,33-34,36,38-41H,1-9,28-30H2,(H4,31,32,35);12-17,19-27,33-36,38-40H,1-11,28-32H2;11-16,18-26,31-34,36-38H,1-10,27-30H2;11-16,18-25,30-31,33,35-38H,1-10,26-29H2;12-16,18-25,31,33,35-38H,1-11,26-30H2;9-13,15-22,32,34-37H,1-8,24-27H2,(H4,28,29,30)/t10-,12-,13-,14+,15+,16?,18-,19+,20+,21+,22-,23?,24+,25+,27?;12-,13?,14-,15-,16+,17-,19+,20?,21+,22+,23+,24-,25?,26+,27+;11-,13-,14-,15+,16-,18+,19-,20+,21+,22+,23?,24?,25+,26+;11-,13-,14-,15+,16+,18?,19+,20+,21+,22-,23?,24+,25+;12-,13-,14-,15+,16+,18-,19+,20+,21+,22-,23?,24+,25+;9-,10-,11-,12+,13+,15-,16+,17+,18+,19-,20?,21+,22+/m000000/s1.
What are the key properties of (3S)-5-amino-1-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-3-[(4-amino-2-hydroxybutyl)amino]-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxypentan-2-one;(3S)-5-amino-1-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(azetidin-3-ylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxypentan-2-one;2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(3-aminopropylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide;2-[2-[2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(azetidin-3-ylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]acetyl]-2-hydroxycyclopropyl]guanidine;2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(azetidin-3-ylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide;2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(diaminomethylideneamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide?
(3S)-5-amino-1-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-3-[(4-amino-2-hydroxybutyl)amino]-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxypentan-2-one;(3S)-5-amino-1-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(azetidin-3-ylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxypentan-2-one;2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(3-aminopropylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide;2-[2-[2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(azetidin-3-ylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]acetyl]-2-hydroxycyclopropyl]guanidine;2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(azetidin-3-ylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide;2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(diaminomethylideneamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide has a molecular weight of 3704.32 g/mol, XLogP of -35.65, 78 rotatable bonds, 68 hydrogen bond donors, and 96 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-amino-1-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-3-[(4-amino-2-hydroxybutyl)amino]-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxypentan-2-one;(3S)-5-amino-1-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(azetidin-3-ylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxypentan-2-one;2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(3-aminopropylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide;2-[2-[2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(azetidin-3-ylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]acetyl]-2-hydroxycyclopropyl]guanidine;2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(azetidin-3-ylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide;2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-6-(aminomethyl)-3-(diaminomethylideneamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide is sourced from PubChem (CID 158150857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).