C133H230N54O43 — CID 20747732
2-[[2-[[1-[2-[[2-[[1-[2-[[2-[2-[[2-[[2-[2-[[1-[2-[[2-[[1-[2-[[2-[[2-[[1-[2-[[2-[2-[2-[[2-[[2-[[2-[2-[2-[(2-amino-3-carboxypropanoyl)amino]propanoylamino]propanoylamino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]propanoylamino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]pentanedioic acid (PubChem CID 20747732) has the molecular formula C133H230N54O43 and a molecular weight of 3273.64 g/mol. Its IUPAC name is 2-[[2-[[1-[2-[[2-[[1-[2-[[2-[2-[[2-[[2-[2-[[1-[2-[[2-[[1-[2-[[2-[[2-[[1-[2-[[2-[2-[2-[[2-[[2-[[2-[2-[2-[(2-amino-3-carboxypropanoyl)amino]propanoylamino]propanoylamino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]propanoylamino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]pentanedioic acid.
| Compound Name | 2-[[2-[[1-[2-[[2-[[1-[2-[[2-[2-[[2-[[2-[2-[[1-[2-[[2-[[1-[2-[[2-[[2-[[1-[2-[[2-[2-[2-[[2-[[2-[[2-[2-[2-[(2-amino-3-carboxypropanoyl)amino]propanoylamino]propanoylamino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]propanoylamino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]pentanedioic acid |
|---|---|
| PubChem CID | 20747732 |
| Molecular Formula | C133H230N54O43 |
| Molecular Weight | 3273.64 g/mol |
| Exact Mass | 3271.75 |
| IUPAC Name | 2-[[2-[[1-[2-[[2-[[1-[2-[[2-[2-[[2-[[2-[2-[[1-[2-[[2-[[1-[2-[[2-[[2-[[1-[2-[[2-[2-[2-[[2-[[2-[[2-[2-[2-[(2-amino-3-carboxypropanoyl)amino]propanoylamino]propanoylamino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]propanoylamino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]pentanedioic acid |
| SMILES | [H]/N=C(/N)NCCCC(NC(=O)C1CCCN1C(=O)C(CCCN/C(N)=N/[H])NC(=O)C(CO)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CCCN/C(N)=N/[H])NC(=O)C(C)NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(CCCN/C(N)=N/[H])NC(=O)C1CCCN1C(=O)C(CCCN/C(N)=N/[H])NC(=O)C(CCC(=O)O)NC(=O)C(NC(=O)C1CCCN1C(=O)C(CCCN/C(N)=N/[H])NC(=O)C(CO)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CCCN/C(N)=N/[H])NC(=O)C(NC(=O)C(C)NC(=O)C(C)NC(=O)C(N)CC(=O)O)C(C)O)C(C)O)C(=O)NC(CCCN/C(N)=N/[H])C(=O)N1CCCC1C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)O)C(C)C |
| InChI | InChI=1S/C133H230N54O43/c1-60(2)93(117(221)175-80(125(229)230)39-41-91(196)197)180-115(219)88-36-23-53-186(88)122(226)76(29-16-46-155-130(143)144)171-104(208)73(27-14-44-153-128(139)140)168-114(218)87-35-22-52-185(87)123(227)78(31-18-48-157-132(147)148)173-111(215)84(59-191)177-100(204)64(6)163-109(213)82(57-189)178-105(209)72(26-13-43-152-127(137)138)166-98(202)65(7)164-112(216)85-33-20-50-183(85)120(224)67(9)165-103(207)71(25-12-42-151-126(135)136)167-113(217)86-34-21-51-184(86)121(225)77(30-17-47-156-131(145)146)172-107(211)75(38-40-90(194)195)170-119(223)95(69(11)193)182-116(220)89-37-24-54-187(89)124(228)79(32-19-49-158-133(149)150)174-110(214)83(58-190)176-99(203)63(5)159-97(201)62(4)162-108(212)81(56-188)179-106(210)74(28-15-45-154-129(141)142)169-118(222)94(68(10)192)181-101(205)66(8)160-96(200)61(3)161-102(206)70(134)55-92(198)199/h60-89,93-95,188-193H,12-59,134H2,1-11H3,(H,159,201)(H,160,200)(H,161,206)(H,162,212)(H,163,213)(H,164,216)(H,165,207)(H,166,202)(H,167,217)(H,168,218)(H,169,222)(H,170,223)(H,171,208)(H,172,211)(H,173,215)(H,174,214)(H,175,221)(H,176,203)(H,177,204)(H,178,209)(H,179,210)(H,180,219)(H,181,205)(H,182,220)(H,194,195)(H,196,197)(H,198,199)(H,229,230)(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)(H4,149,150,158) |
| InChIKey | WWKRYJAAXCBDMC-UHFFFAOYSA-N |
| XLogP | -24.17 |
| TPSA | 1591.75 Ų |
| H-Bond Donors | 59 |
| H-Bond Acceptors | 48 |
| Rotatable Bonds | 101 |
| Heavy Atoms | 230 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3273.64 |
| LogP ≤ 5 | -24.17 |
| H-Bond Donors ≤ 5 | 59 |
| H-Bond Acceptors ≤ 10 | 48 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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