C172H264N42O51 — CID 166638340
4-[[2-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[2-[[5-amino-1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[5-carbamimidamido-1-[[2-[[5-carbamimidamido-1-(carboxymethylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-6-[[4-carboxy-4-(hexadecanoylamino)butanoyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]-6-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxoheptanoic acid (PubChem CID 166638340) has the molecular formula C172H264N42O51 and a molecular weight of 3736.25 g/mol. Its IUPAC name is 4-[[2-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[2-[[5-amino-1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[5-carbamimidamido-1-[[2-[[5-carbamimidamido-1-(carboxymethylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-6-[[4-carboxy-4-(hexadecanoylamino)butanoyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]-6-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxoheptanoic acid.
| Compound Name | 4-[[2-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[2-[[5-amino-1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[5-carbamimidamido-1-[[2-[[5-carbamimidamido-1-(carboxymethylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-6-[[4-carboxy-4-(hexadecanoylamino)butanoyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]-6-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxoheptanoic acid |
|---|---|
| PubChem CID | 166638340 |
| Molecular Formula | C172H264N42O51 |
| Molecular Weight | 3736.25 g/mol |
| Exact Mass | 3733.94 |
| IUPAC Name | 4-[[2-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[2-[[5-amino-1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[5-carbamimidamido-1-[[2-[[5-carbamimidamido-1-(carboxymethylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-6-[[4-carboxy-4-(hexadecanoylamino)butanoyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]-6-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxoheptanoic acid |
| SMILES | [H]/N=C(\N)NCCCC(NC(=O)CNC(=O)C(CCCN/C(N)=N/[H])NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(C)NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)C(CCC(=O)O)NC(=O)C(CCCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCC)C(=O)O)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCC(N)=O)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)CNC(=O)C(CCC(=O)O)C(=O)C(C)NC(=O)C(N)Cc1cnc[nH]1)C(C)O)C(C)O)C(C)C)C(C)CC)C(C)C)C(=O)NCC(=O)O |
| InChI | InChI=1S/C172H264N42O51/c1-18-20-21-22-23-24-25-26-27-28-29-30-37-53-129(223)195-116(170(264)265)60-64-128(222)180-68-41-40-50-112(153(247)198-115(62-67-135(231)232)154(248)203-120(73-100-44-33-31-34-45-100)159(253)213-140(93(11)19-2)167(261)192-97(15)146(240)200-122(76-103-79-183-109-49-39-38-48-106(103)109)157(251)202-118(72-90(5)6)158(252)211-138(91(7)8)165(259)199-111(52-43-70-182-172(177)178)150(244)185-81-130(224)193-110(51-42-69-181-171(175)176)149(243)187-84-137(235)236)196-145(239)96(14)190-144(238)95(13)191-152(246)114(59-63-127(174)221)194-131(225)82-186-151(245)113(61-66-134(229)230)197-155(249)117(71-89(3)4)201-156(250)119(75-102-54-56-105(220)57-55-102)204-162(256)124(85-215)207-164(258)126(87-217)208-166(260)139(92(9)10)212-161(255)123(78-136(233)234)205-163(257)125(86-216)209-169(263)142(99(17)219)214-160(254)121(74-101-46-35-32-36-47-101)206-168(262)141(98(16)218)210-132(226)83-184-147(241)107(58-65-133(227)228)143(237)94(12)189-148(242)108(173)77-104-80-179-88-188-104/h31-36,38-39,44-49,54-57,79-80,88-99,107-108,110-126,138-142,183,215-220H,18-30,37,40-43,50-53,58-78,81-87,173H2,1-17H3,(H2,174,221)(H,179,188)(H,180,222)(H,184,241)(H,185,244)(H,186,245)(H,187,243)(H,189,242)(H,190,238)(H,191,246)(H,192,261)(H,193,224)(H,194,225)(H,195,223)(H,196,239)(H,197,249)(H,198,247)(H,199,259)(H,200,240)(H,201,250)(H,202,251)(H,203,248)(H,204,256)(H,205,257)(H,206,262)(H,207,258)(H,208,260)(H,209,263)(H,210,226)(H,211,252)(H,212,255)(H,213,253)(H,214,254)(H,227,228)(H,229,230)(H,231,232)(H,233,234)(H,235,236)(H,264,265)(H4,175,176,181)(H4,177,178,182) |
| InChIKey | XGIZKCQYTOZYTM-UHFFFAOYSA-N |
| XLogP | -9.46 |
| TPSA | 1501.73 Ų |
| H-Bond Donors | 53 |
| H-Bond Acceptors | 49 |
| Rotatable Bonds | 130 |
| Heavy Atoms | 265 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3736.25 |
| LogP ≤ 5 | -9.46 |
| H-Bond Donors ≤ 5 | 53 |
| H-Bond Acceptors ≤ 10 | 49 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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