C99H159N31O29 — CID 175948298
(4S)-4-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]acetyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 175948298) has the molecular formula C99H159N31O29 and a molecular weight of 2247.55 g/mol. Its IUPAC name is (4S)-4-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]acetyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.
| Compound Name | (4S)-4-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]acetyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid |
|---|---|
| PubChem CID | 175948298 |
| Molecular Formula | C99H159N31O29 |
| Molecular Weight | 2247.55 g/mol |
| Exact Mass | 2246.19 |
| IUPAC Name | (4S)-4-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]acetyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid |
| SMILES | [H]/N=C(/N)NCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](N)[C@@H](C)O)C(C)C)C(C)C)C(=O)NCC(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC |
| InChI | InChI=1S/C99H159N31O29/c1-12-52(10)80(95(157)122-61(29-32-75(139)140)82(144)114-44-73(137)117-66(39-54-21-14-13-15-22-54)89(151)119-59(26-19-35-109-98(104)105)84(146)123-65(38-49(4)5)88(150)127-69(47-132)96(158)159)130-86(148)62(30-33-76(141)142)116-72(136)43-112-71(135)42-113-81(143)58(25-18-34-108-97(102)103)118-91(153)68(46-131)126-87(149)64(37-48(2)3)124-90(152)67(40-55-41-111-57-24-17-16-23-56(55)57)125-85(147)63(28-31-70(100)134)120-83(145)60(27-20-36-110-99(106)107)121-93(155)79(51(8)9)129-94(156)78(50(6)7)128-74(138)45-115-92(154)77(101)53(11)133/h13-17,21-24,41,48-53,58-69,77-80,111,131-133H,12,18-20,25-40,42-47,101H2,1-11H3,(H2,100,134)(H,112,135)(H,113,143)(H,114,144)(H,115,154)(H,116,136)(H,117,137)(H,118,153)(H,119,151)(H,120,145)(H,121,155)(H,122,157)(H,123,146)(H,124,152)(H,125,147)(H,126,149)(H,127,150)(H,128,138)(H,129,156)(H,130,148)(H,139,140)(H,141,142)(H,158,159)(H4,102,103,108)(H4,104,105,109)(H4,106,107,110)/t52-,53+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,77-,78-,79-,80-/m0/s1 |
| InChIKey | NPRYVWUEAXTXMB-BGIZITSGSA-N |
| XLogP | -10.30 |
| TPSA | 996.09 Ų |
| H-Bond Donors | 37 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 75 |
| Heavy Atoms | 159 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2247.55 |
| LogP ≤ 5 | -10.30 |
| H-Bond Donors ≤ 5 | 37 |
| H-Bond Acceptors ≤ 10 | 30 |
| 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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