None
AlkaPlorer ID: AK323231
Synonym: None
IUPAC Name: (4R)-4-[[(2S)-2-[[(4R)-2-[(1S,2S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-5-[[(2S,3S)-1-[[(3S,6R,9S,12R,15S,18R,21S)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-[(2S)-butan-2-yl]-6-(carboxymethyl)-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclopentacos-21-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Structure
SMILES: CC[C@H](C)[C@H](N)C1=N[C@H](C(O)=N[C@@H](CC(C)C)C(O)=N[C@H](CCC(=O)O)C(O)=N[C@H](C(O)=N[C@H]2CCCCN=C(O)[C@H](CC(=N)O)N=C(O)[C@@H](CC(=O)O)N=C(O)[C@H](CC3=CN=CN3)N=C(O)[C@@H](CC3=CC=CC=C3)N=C(O)[C@H]([C@@H](C)CC)N=C(O)[C@@H](CCCN)N=C2O)[C@@H](C)CC)CS1
InChI: InChI=1S/C66H103N17O16S/c1-9-35(6)52(69)66-81-48(32-100-66)63(97)76-43(26-34(4)5)59(93)74-42(22-23-50(85)86)58(92)83-53(36(7)10-2)64(98)75-40-20-15-16-25-71-55(89)46(29-49(68)84)78-62(96)47(30-51(87)88)79-61(95)45(28-39-31-70-33-72-39)77-60(94)44(27-38-18-13-12-14-19-38)80-65(99)54(37(8)11-3)82-57(91)41(21-17-24-67)73-56(40)90/h12-14,18-19,31,33-37,40-48,52-54H,9-11,15-17,20-30,32,67,69H2,1-8H3,(H2,68,84)(H,70,72)(H,71,89)(H,73,90)(H,74,93)(H,75,98)(H,76,97)(H,77,94)(H,78,96)(H,79,95)(H,80,99)(H,82,91)(H,83,92)(H,85,86)(H,87,88)/t35-,36-,37-,40-,41+,42+,43-,44+,45-,46-,47+,48-,52-,53-,54-/m0/s1
InChIKey: CLKOFPXJLQSYAH-ABRJDSQDSA-N
Source
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Properties Information
Molecule Weight: 1422.72
TPSA？: 570.2500000000002
MolLogP？: 8.615670000000016
Number of H-Donors: 18
Number of H-Acceptors: 19
RingCount: 4