C86H141N25O31S — CID 73352064
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid (PubChem CID 73352064) has the molecular formula C86H141N25O31S and a molecular weight of 2053.28 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid.
| Compound Name | (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid |
|---|---|
| PubChem CID | 73352064 |
| Molecular Formula | C86H141N25O31S |
| Molecular Weight | 2053.28 g/mol |
| Exact Mass | 2051.99 |
| IUPAC Name | (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid |
| SMILES | [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)CC)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C |
| InChI | InChI=1S/C86H141N25O31S/c1-10-43(8)68(110-79(135)57(38-112)107-73(129)50(22-27-64(121)122)99-80(136)58-17-14-31-111(58)84(140)56(35-60(90)114)106-72(128)48(20-25-62(117)118)96-69(125)45(88)18-24-61(115)116)83(139)105-53(33-40(2)3)76(132)104-55(36-65(123)124)77(133)98-49(21-26-63(119)120)71(127)103-54(34-44-37-93-39-95-44)78(134)109-67(42(6)7)81(137)100-47(19-23-59(89)113)70(126)97-46(16-13-30-94-86(91)92)75(131)108-66(41(4)5)82(138)101-51(28-32-143-9)74(130)102-52(85(141)142)15-11-12-29-87/h37,39-43,45-58,66-68,112H,10-36,38,87-88H2,1-9H3,(H2,89,113)(H2,90,114)(H,93,95)(H,96,125)(H,97,126)(H,98,133)(H,99,136)(H,100,137)(H,101,138)(H,102,130)(H,103,127)(H,104,132)(H,105,139)(H,106,128)(H,107,129)(H,108,131)(H,109,134)(H,110,135)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)(H,141,142)(H4,91,92,94)/t43-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,66-,67-,68-/m0/s1 |
| InChIKey | TUSGTQLXRLWSOU-IAIOISBOSA-N |
| XLogP | -8.76 |
| TPSA | 929.64 Ų |
| H-Bond Donors | 30 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 71 |
| Heavy Atoms | 143 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2053.28 |
| LogP ≤ 5 | -8.76 |
| H-Bond Donors ≤ 5 | 30 |
| 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'} |
|---|