C104H169N35O19S — CID 25242319
(2S)-N-[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]pentanediamide (PubChem CID 25242319) has the molecular formula C104H169N35O19S and a molecular weight of 2245.79 g/mol. Its IUPAC name is (2S)-N-[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]pentanediamide.
| Compound Name | (2S)-N-[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]pentanediamide |
|---|---|
| PubChem CID | 25242319 |
| Molecular Formula | C104H169N35O19S |
| Molecular Weight | 2245.79 g/mol |
| Exact Mass | 2244.31 |
| IUPAC Name | (2S)-N-[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]pentanediamide |
| SMILES | [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCN/C(N)=N/[H])[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O |
| InChI | InChI=1S/C104H169N35O19S/c1-6-58(3)84(139-95(152)75(40-42-82(111)141)126-87(144)65(109)30-23-48-120-102(114)115)100(157)133-71(36-18-22-47-108)94(151)138-85(59(4)7-2)101(158)137-79(54-62-57-124-67-32-14-12-29-64(62)67)98(155)134-77(52-60-26-9-8-10-27-60)96(153)131-74(39-41-81(110)140)92(149)136-80(55-83(112)142)99(156)130-73(38-25-50-122-104(118)119)89(146)128-72(37-24-49-121-103(116)117)90(147)132-76(43-51-159-5)93(150)127-70(35-17-21-46-107)91(148)135-78(53-61-56-123-66-31-13-11-28-63(61)66)97(154)129-69(34-16-20-45-106)88(145)125-68(86(113)143)33-15-19-44-105/h8-14,26-29,31-32,56-59,65,68-80,84-85,123-124H,6-7,15-25,30,33-55,105-109H2,1-5H3,(H2,110,140)(H2,111,141)(H2,112,142)(H2,113,143)(H,125,145)(H,126,144)(H,127,150)(H,128,146)(H,129,154)(H,130,156)(H,131,153)(H,132,147)(H,133,157)(H,134,155)(H,135,148)(H,136,149)(H,137,158)(H,138,151)(H,139,152)(H4,114,115,120)(H4,116,117,121)(H4,118,119,122)/t58-,59-,65-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,84-,85-/m0/s1 |
| InChIKey | MCYTYTUNNNZWOK-LCLOTLQISA-N |
| XLogP | -5.68 |
| TPSA | 956.24 Ų |
| H-Bond Donors | 35 |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 80 |
| Heavy Atoms | 159 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2245.79 |
| LogP ≤ 5 | -5.68 |
| H-Bond Donors ≤ 5 | 35 |
| H-Bond Acceptors ≤ 10 | 28 |
| 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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