4-amino-4-{[7-(3-carbamimidamidopropyl)-19-carbamoyl-27-(carbamoylmethyl)-16-(hydroxymethyl)-13-[(3-hydroxyphenyl)methyl]-10-[(1H-imidazol-5-yl)methyl]-36-methyl-2,5,8,11,14,17,25,28,34,37,44-undecaoxo-21,22,40,41-tetrathia-3,6,9,12,15,18,26,29,35,38,45-undecaazatricyclo[22.14.7.0²?,³³]pentatetracontan-43-yl]carbamoyl}butanoic acid
AlkaPlorer ID: AK358919
Synonym: None
IUPAC Name: (4S)-4-amino-5-[[(1R,7S,10S,13S,16S,19R,24R,27S,33S,36S,43R)-27-(2-amino-2-oxoethyl)-19-carbamoyl-7-[3-(diaminomethylideneamino)propyl]-16-(hydroxymethyl)-13-[(3-hydroxyphenyl)methyl]-10-(1H-imidazol-5-ylmethyl)-36-methyl-2,5,8,11,14,17,25,28,34,37,44-undecaoxo-21,22,40,41-tetrathia-3,6,9,12,15,18,26,29,35,38,45-undecazatricyclo[22.14.7.029,33]pentatetracontan-43-yl]amino]-5-oxopentanoic acid
Structure
SMILES: C[C@@H]1N=C(O)[C@@H]2CCCN2C(=O)[C@H](CC(=N)O)N=C(O)[C@@H]2CSSC[C@@H](C(=N)O)N=C(O)[C@H](CO)N=C(O)[C@H](CC3=CC=CC(O)=C3)N=C(O)[C@H](CC3=CN=CN3)N=C(O)[C@H](CCCNC(=N)N)N=C(O)CN=C(O)[C@H](CSSC[C@H](N=C(O)[C@@H](N)CCC(=O)O)C(O)=N2)N=C1O
InChI: InChI=1S/C55H80N20O18S4/c1-25-44(83)72-36-21-95-97-22-37(73-45(84)29(56)9-10-42(80)81)52(91)74-38(51(90)69-33(16-40(57)78)54(93)75-12-4-8-39(75)53(92)65-25)23-96-94-20-35(43(58)82)71-50(89)34(19-76)70-48(87)31(14-26-5-2-6-28(77)13-26)67-49(88)32(15-27-17-61-24-64-27)68-47(86)30(7-3-11-62-55(59)60)66-41(79)18-63-46(36)85/h2,5-6,13,17,24-25,29-39,76-77H,3-4,7-12,14-16,18-23,56H2,1H3,(H2,57,78)(H2,58,82)(H,61,64)(H,63,85)(H,65,92)(H,66,79)(H,67,88)(H,68,86)(H,69,90)(H,70,87)(H,71,89)(H,72,83)(H,73,84)(H,74,91)(H,80,81)(H4,59,60,62)/t25-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-/m0/s1
InChIKey: CSUQNJQRLCOOSR-NAKBKFBQSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Conus geographus | Conus | Conidae | Neogastropoda | Gastropoda | Mollusca | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 1437.6350000000002
TPSA？: 661.3200000000003
MolLogP？: 2.8172100000000064
Number of H-Donors: 23
Number of H-Acceptors: 24
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|