(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-phenyl-propanoyl]amino]hexanoyl]amino]-3-carboxy-propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methyl-pentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Molecular Formula:
C54H82N14O15
InChI: InChI=1/C54H82N14O15/c1-29(2)24-38(47(76)60-30(3)44(73)63-37(53(82)83)15-10-22-59-54(57)58)66-51(80)42-16-11-23-68(42)52(81)31(4)61-48(77)40(27-43(71)72)65-46(75)36(14-8-9-21-55)62-49(78)39(26-32-12-6-5-7-13-32)64-50(79)41(28-69)67-45(74)35(56)25-33-17-19-34(70)20-18-33/h5-7,12-13,17-20,29-31,35-42,69-70H,8-11,14-16,21-28,55-56H2,1-4H3,(H,60,76)(H,61,77)(H,62,78)(H,63,73)(H,64,79)(H,65,75)(H,66,80)(H,67,74)(H,71,72)(H,82,83)(H4,57,58,59)/t30-,31+,35+,36+,37+,38+,39+,40+,41+,42+/m1/s1/f/h60-67,71,82H,57-58H2
InChIKey: InChIKey=XBXDCMMGTWVWJR-LTIRNKIMDM
SMILES: CC(C)CC(C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CO)NC(=O)C(CC3=CC=C(C=C3)O)N
Names:
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-phenyl-propanoyl]amino]hexanoyl]amino]-3-carboxy-propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methyl-pentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Registries:
PubChem CID 10464003
PubChem ID 15485870
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