C105H165N31O29 — CID 134151549
(4S)-4-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-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]-5-oxopentanoic acid (PubChem CID 134151549) has the molecular formula C105H165N31O29 and a molecular weight of 2325.66 g/mol. Its IUPAC name is (4S)-4-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-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]-5-oxopentanoic acid.
| Compound Name | (4S)-4-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-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]-5-oxopentanoic acid |
|---|---|
| PubChem CID | 134151549 |
| Molecular Formula | C105H165N31O29 |
| Molecular Weight | 2325.66 g/mol |
| Exact Mass | 2324.24 |
| IUPAC Name | (4S)-4-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-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]-5-oxopentanoic acid |
| SMILES | [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O |
| InChI | InChI=1S/C105H165N31O29/c1-54(2)43-70(87(110)149)130-93(155)65(28-18-20-40-107)125-88(150)58(9)120-92(154)66(29-21-41-115-104(111)112)128-97(159)71(44-55(3)4)131-94(156)67(30-22-42-116-105(113)114)127-95(157)68(36-38-83(145)146)122-80(142)50-118-90(152)72(47-62-31-33-63(139)34-32-62)123-81(143)52-119-91(153)76(49-84(147)148)133-103(165)86(57(7)8)135-99(161)74(46-61-25-15-12-16-26-61)132-102(164)85(56(5)6)136-100(162)75(48-79(109)141)124-82(144)51-117-89(151)64(27-17-19-39-106)126-101(163)77(53-137)134-96(158)69(35-37-78(108)140)129-98(160)73(121-59(10)138)45-60-23-13-11-14-24-60/h11-16,23-26,31-34,54-58,64-77,85-86,137,139H,17-22,27-30,35-53,106-107H2,1-10H3,(H2,108,140)(H2,109,141)(H2,110,149)(H,117,151)(H,118,152)(H,119,153)(H,120,154)(H,121,138)(H,122,142)(H,123,143)(H,124,144)(H,125,150)(H,126,163)(H,127,157)(H,128,159)(H,129,160)(H,130,155)(H,131,156)(H,132,164)(H,133,165)(H,134,158)(H,135,161)(H,136,162)(H,145,146)(H,147,148)(H4,111,112,115)(H4,113,114,116)/t58-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,85-,86-/m0/s1 |
| InChIKey | ZAHWBOIDRMRPOZ-LAOQDWSDSA-N |
| XLogP | -9.80 |
| TPSA | 1002.17 Ų |
| H-Bond Donors | 35 |
| H-Bond Acceptors | 31 |
| Rotatable Bonds | 79 |
| Heavy Atoms | 165 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2325.66 |
| LogP ≤ 5 | -9.80 |
| H-Bond Donors ≤ 5 | 35 |
| H-Bond Acceptors ≤ 10 | 31 |
| 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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