2,6-diamino-N-(1-{[10-benzyl-33-(butan-2-yl)-18-[(4-carbamimidamido-1-carbamoylbutyl)carbamoyl]-7,21,24,39-tetrakis(3-carbamimidamidopropyl)-27,42-bis[(4-hydroxyphenyl)methyl]-3,6,9,12,20,23,26,29,32,35,38,41,44-tridecaoxo-4-(propan-2-yl)-15,16,46,47-tetrathia-2,5,8,11,19,22,25,28,31,34,37,40,43-tridecaazabicyclo[28.14.4]octatetracontan-13-yl]carbamoyl}-2-(1H-indol-3-yl)ethyl)hexanamide
AlkaPlorer ID: AK592174
Synonym: None
IUPAC Name: (1R,4S,7S,10S,13R,18R,21S,24S,27S,30R,33S,39S,42S)-10-benzyl-33-[(2S)-butan-2-yl]-N-[(2S)-5-carbamimidamido-1-hydroxy-1-iminopentan-2-yl]-7,21,24,39-tetrakis(3-carbamimidamidopropyl)-13-[[(2S)-2-[[(2S)-2,6-diamino-1-hydroxyhexylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-3,6,9,12,20,23,26,29,32,35,38,41,44-tridecahydroxy-27,42-bis[(4-hydroxyphenyl)methyl]-4-propan-2-yl-15,16,46,47-tetrathia-2,5,8,11,19,22,25,28,31,34,37,40,43-tridecazabicyclo[28.14.4]octatetraconta-2,5,8,11,19,22,25,28,31,34,37,40,43-tridecaene-18-carboximidic acid
Structure
SMILES: CC[C@H](C)[C@@H]1N=C(O)CN=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@H](CC2=CC=C(O)C=C2)N=C(O)[C@@H]2CSSC[C@H](N=C1O)C(O)=N[C@@H](CC1=CC=C(O)C=C1)C(O)=N[C@@H](CCCNC(=N)N)C(O)=N[C@@H](CCCNC(=N)N)C(O)=N[C@H](C(O)=N[C@@H](CCCNC(=N)N)C(=N)O)CSSC[C@H](N=C(O)[C@H](CC1=CNC3=CC=CC=C13)N=C(O)[C@@H](N)CCCCN)C(O)=N[C@@H](CC1=CC=CC=C1)C(O)=N[C@@H](CCCNC(=N)N)C(O)=N[C@@H](C(C)C)C(O)=N2
InChI: InChI=1S/C99H151N35O19S4/c1-5-53(4)78-94(153)132-75-51-157-156-50-74(91(150)127-69(43-55-28-32-58(135)33-29-55)85(144)121-64(24-14-38-114-96(105)106)81(140)119-47-76(137)133-78)131-93(152)77(52(2)3)134-84(143)67(27-17-41-117-99(111)112)124-86(145)68(42-54-18-7-6-8-19-54)126-90(149)73(130-88(147)71(125-80(139)61(101)21-11-12-36-100)45-57-46-118-62-22-10-9-20-60(57)62)49-155-154-48-72(89(148)120-63(79(102)138)23-13-37-113-95(103)104)129-83(142)66(26-16-40-116-98(109)110)122-82(141)65(25-15-39-115-97(107)108)123-87(146)70(128-92(75)151)44-56-30-34-59(136)35-31-56/h6-10,18-20,22,28-35,46,52-53,61,63-75,77-78,118,135-136H,5,11-17,21,23-27,36-45,47-51,100-101H2,1-4H3,(H2,102,138)(H,119,140)(H,120,148)(H,121,144)(H,122,141)(H,123,146)(H,124,145)(H,125,139)(H,126,149)(H,127,150)(H,128,151)(H,129,142)(H,130,147)(H,131,152)(H,132,153)(H,133,137)(H,134,143)(H4,103,104,113)(H4,105,106,114)(H4,107,108,115)(H4,109,110,116)(H4,111,112,117)/t53-,61-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,77-,78-/m0/s1
InChIKey: ZJQFYZCNRTZAIM-PMXBASNASA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Tachypleus tridentatus | Tachypleus | Limulidae | Xiphosura | Merostomata | Arthropoda | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 2263.791
TPSA？: 983.3100000000002
MolLogP？: 8.482719999999977
Number of H-Donors: 38
Number of H-Acceptors: 30
RingCount: 7