Npc 349

Structural Information

Molecular Formula

C₅₆H₈₃N₁₉O₁₃S₂

SMILES

C1C[C@H](N(C1)C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)N)C(=O)C(CCN=C(N)N)[C@@](C(=O)CNC(=O)[C@@H]2C[C@H](CN2)O)(C(=O)O)N(C(=O)[C@H](CC3=CC=CS3)N)C(=O)[C@@H](CC4=CC=CC=C4)NC(=O)[C@H](CO)NC(=O)[C@H](CC5=CC=CS5)N

InChI

InChI=1S/C56H83N19O13S2/c57-35(13-4-17-66-53(60)61)45(80)71-38(14-5-18-67-54(62)63)50(85)74-20-6-15-42(74)44(79)34(16-19-68-55(64)65)56(52(87)88,43(78)28-70-47(82)39-24-31(77)27-69-39)75(49(84)37(59)26-33-12-8-22-90-33)51(86)40(23-30-9-2-1-3-10-30)72-48(83)41(29-76)73-46(81)36(58)25-32-11-7-21-89-32/h1-3,7-12,21-22,31,34-42,69,76-77H,4-6,13-20,23-29,57-59H2,(H,70,82)(H,71,80)(H,72,83)(H,73,81)(H,87,88)(H4,60,61,66)(H4,62,63,67)(H4,64,65,68)/t31-,34?,35-,36+,37+,38+,39+,40-,41+,42+,56-/m1/s1

InChIKey

MHBUKMPYIGAURU-WIDHDRDXSA-N

Compound name

(2R)-3-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-2-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]-[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)-2-[2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]pentanoic acid

Related CIDs

• CID 123973