C131H204N30O36 — CID 167260715
(2S)-5-[[(5S)-5-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-6-amino-6-oxohexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid (PubChem CID 167260715) has the molecular formula C131H204N30O36 and a molecular weight of 2775.25 g/mol. Its IUPAC name is (2S)-5-[[(5S)-5-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-6-amino-6-oxohexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid.
| Compound Name | (2S)-5-[[(5S)-5-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-6-amino-6-oxohexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid |
|---|---|
| PubChem CID | 167260715 |
| Molecular Formula | C131H204N30O36 |
| Molecular Weight | 2775.25 g/mol |
| Exact Mass | 2773.51 |
| IUPAC Name | (2S)-5-[[(5S)-5-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-6-amino-6-oxohexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid |
| SMILES | CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(C)=O)C(C)C)C(N)=O)C(=O)O |
| InChI | InChI=1S/C131H204N30O36/c1-15-16-17-18-19-20-21-22-23-24-25-26-30-48-103(169)145-87(129(195)196)50-53-102(168)135-55-34-33-43-84(109(134)175)146-121(187)94(70-163)154-124(190)97-45-36-57-159(97)127(193)99-47-38-59-161(99)128(194)98-46-37-58-160(98)126(192)78(11)140-105(171)67-139-113(179)93(69-162)152-122(188)95(71-164)153-123(189)96-44-35-56-158(96)106(172)68-137-104(170)66-138-110(176)75(8)142-116(182)88(60-72(2)3)147-117(183)89(61-73(4)5)148-118(184)91(63-81-65-136-83-42-32-31-41-82(81)83)150-119(185)92(64-101(133)167)151-125(191)108(74(6)7)156-120(186)90(62-80-39-28-27-29-40-80)149-115(181)86(51-54-107(173)174)155-130(197)131(13,14)157-112(178)77(10)141-111(177)76(9)143-114(180)85(144-79(12)165)49-52-100(132)166/h27-29,31-32,39-42,65,72-78,84-99,108,136,162-164H,15-26,30,33-38,43-64,66-71H2,1-14H3,(H2,132,166)(H2,133,167)(H2,134,175)(H,135,168)(H,137,170)(H,138,176)(H,139,179)(H,140,171)(H,141,177)(H,142,182)(H,143,180)(H,144,165)(H,145,169)(H,146,187)(H,147,183)(H,148,184)(H,149,181)(H,150,185)(H,151,191)(H,152,188)(H,153,189)(H,154,190)(H,155,197)(H,156,186)(H,157,178)(H,173,174)(H,195,196)/t75-,76-,77-,78-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,108-/m0/s1 |
| InChIKey | DXASJSDPHHEICJ-VQBVAFHESA-N |
| XLogP | -5.65 |
| TPSA | 1001.79 Ų |
| H-Bond Donors | 31 |
| H-Bond Acceptors | 34 |
| Rotatable Bonds | 88 |
| Heavy Atoms | 197 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2775.25 |
| LogP ≤ 5 | -5.65 |
| H-Bond Donors ≤ 5 | 31 |
| H-Bond Acceptors ≤ 10 | 34 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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