C74H112N24O23 — CID 175740126
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-[[(2S,3R)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[(2S)-2-[[(2S)-1-[[(2S,3R)-1-[[2-[[2-[[2-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 175740126) has the molecular formula C74H112N24O23 and a molecular weight of 1705.85 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-[[(2S,3R)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[(2S)-2-[[(2S)-1-[[(2S,3R)-1-[[2-[[2-[[2-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.
| Compound Name | (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-[[(2S,3R)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[(2S)-2-[[(2S)-1-[[(2S,3R)-1-[[2-[[2-[[2-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid |
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| PubChem CID | 175740126 |
| Molecular Formula | C74H112N24O23 |
| Molecular Weight | 1705.85 g/mol |
| Exact Mass | 1704.83 |
| IUPAC Name | (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-[[(2S,3R)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[(2S)-2-[[(2S)-1-[[(2S,3R)-1-[[2-[[2-[[2-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid |
| SMILES | [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(C)C)[C@@H](C)O)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O |
| InChI | InChI=1S/C74H112N24O23/c1-34(2)19-44(75)62(109)91-47(20-35(3)4)63(110)87-36(5)61(108)90-51(24-57(106)107)67(114)96-60(39(8)102)71(118)97-59(38(7)101)70(117)94-50(23-42-27-79-33-86-42)65(112)92-49(22-41-26-78-32-85-41)64(111)89-46(15-11-17-80-74(76)77)72(119)98-18-12-16-53(98)68(115)93-48(21-40-25-81-45-14-10-9-13-43(40)45)66(113)95-58(37(6)100)69(116)84-29-55(104)82-28-54(103)83-30-56(105)88-52(31-99)73(120)121/h9-10,13-14,25-27,32-39,44,46-53,58-60,81,99-102H,11-12,15-24,28-31,75H2,1-8H3,(H,78,85)(H,79,86)(H,82,104)(H,83,103)(H,84,116)(H,87,110)(H,88,105)(H,89,111)(H,90,108)(H,91,109)(H,92,112)(H,93,115)(H,94,117)(H,95,113)(H,96,114)(H,97,118)(H,106,107)(H,120,121)(H4,76,77,80)/t36-,37+,38+,39+,44-,46-,47-,48-,49-,50-,51-,52-,53-,58-,59-,60-/m0/s1 |
| InChIKey | RJCMMHDYWLORMH-YFVLJFQQSA-N |
| XLogP | -9.29 |
| TPSA | 744.30 Ų |
| H-Bond Donors | 27 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 50 |
| Heavy Atoms | 121 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1705.85 |
| LogP ≤ 5 | -9.29 |
| H-Bond Donors ≤ 5 | 27 |
| H-Bond Acceptors ≤ 10 | 25 |
| 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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