C132H224N44O40 — CID 156963752
5-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[5-amino-1-[[1-[[1-[[1-[[5-amino-1-[[2-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[2-[[2-[[2-[[2-[2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid (PubChem CID 156963752) has the molecular formula C132H224N44O40 and a molecular weight of 3067.51 g/mol. Its IUPAC name is 5-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[5-amino-1-[[1-[[1-[[1-[[5-amino-1-[[2-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[2-[[2-[[2-[[2-[2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid.
| Compound Name | 5-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[5-amino-1-[[1-[[1-[[1-[[5-amino-1-[[2-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[2-[[2-[[2-[[2-[2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid |
|---|---|
| PubChem CID | 156963752 |
| Molecular Formula | C132H224N44O40 |
| Molecular Weight | 3067.51 g/mol |
| Exact Mass | 3065.68 |
| IUPAC Name | 5-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[5-amino-1-[[1-[[1-[[1-[[5-amino-1-[[2-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[2-[[2-[[2-[[2-[2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid |
| SMILES | [H]/N=C(\N)NCCCC(NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)C(CCCN/C(N)=N/[H])NC(=O)C(CC(C)C)NC(=O)C(CCCN/C(N)=N/[H])NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(N)Cc1cnc[nH]1)C(C)C)C(C)O)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(CCCN/C(N)=N/[H])C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(C(N)=O)C(C)C |
| InChI | InChI=1S/C132H224N44O40/c1-60(2)43-81(121(209)174-100(66(13)14)103(136)191)154-96(184)54-150-107(195)78(33-36-94(134)182)159-116(204)84(46-63(7)8)166-118(206)85(47-64(9)10)164-109(197)75(30-24-40-147-130(139)140)156-112(200)79(34-37-95(135)183)160-117(205)83(45-62(5)6)162-108(196)74(29-23-39-146-129(137)138)155-104(192)68(17)153-123(211)90(55-177)171-120(208)89(52-99(189)190)167-111(199)76(31-25-41-148-131(141)142)157-115(203)82(44-61(3)4)163-110(198)77(32-26-42-149-132(143)144)158-124(212)92(57-179)172-119(207)86(48-65(11)12)165-113(201)80(35-38-97(185)186)161-125(213)93(58-180)173-128(216)102(70(19)181)176-122(210)87(49-71-27-21-20-22-28-71)169-127(215)101(67(15)16)175-105(193)69(18)152-114(202)88(51-98(187)188)168-126(214)91(56-178)170-106(194)73(133)50-72-53-145-59-151-72/h20-22,27-28,53,59-70,73-93,100-102,177-181H,23-26,29-52,54-58,133H2,1-19H3,(H2,134,182)(H2,135,183)(H2,136,191)(H,145,151)(H,150,195)(H,152,202)(H,153,211)(H,154,184)(H,155,192)(H,156,200)(H,157,203)(H,158,212)(H,159,204)(H,160,205)(H,161,213)(H,162,196)(H,163,198)(H,164,197)(H,165,201)(H,166,206)(H,167,199)(H,168,214)(H,169,215)(H,170,194)(H,171,208)(H,172,207)(H,173,216)(H,174,209)(H,175,193)(H,176,210)(H,185,186)(H,187,188)(H,189,190)(H4,137,138,146)(H4,139,140,147)(H4,141,142,148)(H4,143,144,149) |
| InChIKey | DSLZJTNJHMUOTH-UHFFFAOYSA-N |
| XLogP | -16.38 |
| TPSA | 1401.22 Ų |
| H-Bond Donors | 51 |
| H-Bond Acceptors | 43 |
| Rotatable Bonds | 105 |
| Heavy Atoms | 216 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3067.51 |
| LogP ≤ 5 | -16.38 |
| H-Bond Donors ≤ 5 | 51 |
| H-Bond Acceptors ≤ 10 | 43 |
| 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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