C132H176N46O19 — CID 86572847
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoic acid (PubChem CID 86572847) has the molecular formula C132H176N46O19 and a molecular weight of 2711.16 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoic acid.
| Compound Name | (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoic acid |
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| PubChem CID | 86572847 |
| Molecular Formula | C132H176N46O19 |
| Molecular Weight | 2711.16 g/mol |
| Exact Mass | 2709.42 |
| IUPAC Name | (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoic acid |
| SMILES | [H]/N=C(/N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](N)CCCN/C(N)=N/[H])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)O |
| InChI | InChI=1S/C132H176N46O19/c133-87(27-13-49-150-125(134)135)109(181)164-94(34-14-50-151-126(136)137)112(184)173-105(61-75-67-160-90-30-9-3-23-83(75)90)120(192)171-101(57-71-41-45-79(179)46-42-71)116(188)167-98(38-18-54-155-130(144)145)114(186)175-107(63-77-69-162-92-32-11-5-25-85(77)92)122(194)177-103(59-73-65-158-88-28-7-1-21-81(73)88)118(190)169-96(36-16-52-153-128(140)141)111(183)165-95(35-15-51-152-127(138)139)110(182)166-97(37-17-53-154-129(142)143)113(185)174-106(62-76-68-161-91-31-10-4-24-84(76)91)121(193)172-102(58-72-43-47-80(180)48-44-72)117(189)168-99(39-19-55-156-131(146)147)115(187)176-108(64-78-70-163-93-33-12-6-26-86(78)93)123(195)178-104(60-74-66-159-89-29-8-2-22-82(74)89)119(191)170-100(124(196)197)40-20-56-157-132(148)149/h1-12,21-26,28-33,41-48,65-70,87,94-108,158-163,179-180H,13-20,27,34-40,49-64,133H2,(H,164,181)(H,165,183)(H,166,182)(H,167,188)(H,168,189)(H,169,190)(H,170,191)(H,171,192)(H,172,193)(H,173,184)(H,174,185)(H,175,186)(H,176,187)(H,177,194)(H,178,195)(H,196,197)(H4,134,135,150)(H4,136,137,151)(H4,138,139,152)(H4,140,141,153)(H4,142,143,154)(H4,144,145,155)(H4,146,147,156)(H4,148,149,157)/t87-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-/m0/s1 |
| InChIKey | QDQCQHLYSGRGPO-MJDUNESRSA-N |
| XLogP | -1.98 |
| TPSA | 1130.22 Ų |
| H-Bond Donors | 49 |
| H-Bond Acceptors | 27 |
| Rotatable Bonds | 79 |
| Heavy Atoms | 197 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2711.16 |
| LogP ≤ 5 | -1.98 |
| H-Bond Donors ≤ 5 | 49 |
| H-Bond Acceptors ≤ 10 | 27 |
| 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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