C81H138N24O29 — CID 56661278
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid (PubChem CID 56661278) has the molecular formula C81H138N24O29 and a molecular weight of 1912.13 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid.
| Compound Name | (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid |
|---|---|
| PubChem CID | 56661278 |
| Molecular Formula | C81H138N24O29 |
| Molecular Weight | 1912.13 g/mol |
| Exact Mass | 1911.01 |
| IUPAC Name | (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid |
| SMILES | CC(C)C[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)O)C(C)C)C(C)C)[C@H](C)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O |
| InChI | InChI=1S/C81H138N24O29/c1-35(2)26-46(67(120)96-48(28-37(5)6)69(122)98-51(31-59(114)115)71(124)97-47(27-36(3)4)68(121)95-45(80(133)134)18-14-15-23-82)92-56(110)33-89-74(127)53-20-17-25-105(53)79(132)44(19-16-24-88-81(86)87)94-70(123)52(32-60(116)117)100-77(130)63(41(12)106)104-72(125)49(29-55(85)109)99-76(129)62(39(9)10)101-73(126)50(30-58(112)113)93-57(111)34-90-75(128)61(38(7)8)102-78(131)64(42(13)107)103-65(118)40(11)91-66(119)43(83)21-22-54(84)108/h35-53,61-64,106-107H,14-34,82-83H2,1-13H3,(H2,84,108)(H2,85,109)(H,89,127)(H,90,128)(H,91,119)(H,92,110)(H,93,111)(H,94,123)(H,95,121)(H,96,120)(H,97,124)(H,98,122)(H,99,129)(H,100,130)(H,101,126)(H,102,131)(H,103,118)(H,104,125)(H,112,113)(H,114,115)(H,116,117)(H,133,134)(H4,86,87,88)/t40-,41-,42+,43-,44-,45-,46-,47-,48+,49-,50-,51-,52-,53-,61-,62-,63-,64-/m0/s1 |
| InChIKey | PTVIBIVJSXWMPT-BHWNNQMPSA-N |
| XLogP | -10.61 |
| TPSA | 878.19 Ų |
| H-Bond Donors | 28 |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 63 |
| Heavy Atoms | 134 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1912.13 |
| LogP ≤ 5 | -10.61 |
| H-Bond Donors ≤ 5 | 28 |
| 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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