C128H227N51O30S — CID 172898570
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[2-[2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 172898570) has the molecular formula C128H227N51O30S and a molecular weight of 2992.62 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[2-[2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid.
| Compound Name | (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[2-[2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid |
|---|---|
| PubChem CID | 172898570 |
| Molecular Formula | C128H227N51O30S |
| Molecular Weight | 2992.62 g/mol |
| Exact Mass | 2990.75 |
| IUPAC Name | (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[2-[2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid |
| SMILES | [H]/N=C(\N)NCCC[C@H](NC(=O)CN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)NCCOCCOCC(=O)N[C@H](C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)O)[C@@H](C)CC)C(C)C)[C@@H](C)O |
| InChI | InChI=1S/C128H227N51O30S/c1-11-71(8)99(118(203)174-88(60-69(4)5)112(197)171-87(59-68(2)3)111(196)172-89(61-73-27-13-12-14-28-73)113(198)170-86(121(206)207)43-58-210-10)178-115(200)91(63-95(134)183)175-117(202)98(70(6)7)177-114(199)90(62-74-65-149-67-158-74)173-109(194)82(36-24-51-156-127(145)146)168-119(204)100(72(9)180)176-97(185)66-209-57-56-208-55-53-150-101(186)83(39-41-93(132)181)167-116(201)92-38-26-54-179(92)120(205)85(37-25-52-157-128(147)148)169-108(193)81(35-23-50-155-126(143)144)164-106(191)79(33-21-48-153-124(139)140)165-110(195)84(40-42-94(133)182)166-107(192)80(34-22-49-154-125(141)142)163-105(190)78(32-20-47-152-123(137)138)162-104(189)77(30-16-18-45-130)161-103(188)76(29-15-17-44-129)160-102(187)75(159-96(184)64-131)31-19-46-151-122(135)136/h12-14,27-28,65,67-72,75-92,98-100,180H,11,15-26,29-64,66,129-131H2,1-10H3,(H2,132,181)(H2,133,182)(H2,134,183)(H,149,158)(H,150,186)(H,159,184)(H,160,187)(H,161,188)(H,162,189)(H,163,190)(H,164,191)(H,165,195)(H,166,192)(H,167,201)(H,168,204)(H,169,193)(H,170,198)(H,171,197)(H,172,196)(H,173,194)(H,174,203)(H,175,202)(H,176,185)(H,177,199)(H,178,200)(H,206,207)(H4,135,136,151)(H4,137,138,152)(H4,139,140,153)(H4,141,142,154)(H4,143,144,155)(H4,145,146,156)(H4,147,148,157)/t71-,72+,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,98-,99-,100-/m0/s1 |
| InChIKey | IVVHLIZJLUNLNI-HMAUNZCISA-N |
| XLogP | -14.49 |
| TPSA | 1376.71 Ų |
| H-Bond Donors | 51 |
| H-Bond Acceptors | 41 |
| Rotatable Bonds | 109 |
| Heavy Atoms | 210 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2992.62 |
| LogP ≤ 5 | -14.49 |
| H-Bond Donors ≤ 5 | 51 |
| H-Bond Acceptors ≤ 10 | 41 |