(2s)-2-[[(3r,6s,9r,14r,17s,20s)-3-(4-aminobutyl)-9-[[(2s)-2-[[(2s)-2-[[(2s)-2-amino-5-guanidino-pentanoyl]amino]-3-(2-naphthyl)propanoyl]amino]-5-guanidino-pentanoyl]amino]-17-(3-guanidinopropyl)-6-[(4-hydroxyphenyl)methyl]-2,5,8,16,19-pentaoxo-11,12-dithia-1,4,7,15,18-pentazabicyclo[18.3.0]tricosane-14-carbonyl]amino]-5-guanidino-pentanoic acid

Structural Information

Molecular Formula

C₆₃H₉₇N₂₃O₁₂S₂

SMILES

C1C[C@H]2C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N2C1)CCCCN)CC3=CC=C(C=C3)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC4=CC5=CC=CC=C5C=C4)NC(=O)[C@H](CCCN=C(N)N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)CCCN=C(N)N

InChI

InChI=1S/C63H97N23O12S2/c64-24-4-3-13-43-58(96)86-29-9-17-49(86)57(95)79-42(15-7-27-76-62(70)71)52(90)84-47(55(93)81-44(59(97)98)16-8-28-77-63(72)73)33-99-100-34-48(56(94)83-45(54(92)80-43)31-35-19-22-39(87)23-20-35)85-51(89)41(14-6-26-75-61(68)69)78-53(91)46(82-50(88)40(65)12-5-25-74-60(66)67)32-36-18-21-37-10-1-2-11-38(37)30-36/h1-2,10-11,18-23,30,40-49,87H,3-9,12-17,24-29,31-34,64-65H2,(H,78,91)(H,79,95)(H,80,92)(H,81,93)(H,82,88)(H,83,94)(H,84,90)(H,85,89)(H,97,98)(H4,66,67,74)(H4,68,69,75)(H4,70,71,76)(H4,72,73,77)/t40-,41-,42-,43+,44-,45-,46-,47-,48-,49-/m0/s1

InChIKey

NYSMQLNYFUHVAA-MGSLHMDNSA-N

Compound name

(2S)-2-[[(3R,6S,9R,14R,17S,20S)-3-(4-aminobutyl)-9-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-17-[3-(diaminomethylideneamino)propyl]-6-[(4-hydroxyphenyl)methyl]-2,5,8,16,19-pentaoxo-11,12-dithia-1,4,7,15,18-pentazabicyclo[18.3.0]tricosane-14-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

Related CIDs

• CID 25080244