C81H116N20O34 — CID 171323011
6-amino-2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[3-carboxy-2-(methylamino)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid (PubChem CID 171323011) has the molecular formula C81H116N20O34 and a molecular weight of 1913.92 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[3-carboxy-2-(methylamino)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid.
| Compound Name | 6-amino-2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[3-carboxy-2-(methylamino)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid |
|---|---|
| PubChem CID | 171323011 |
| Molecular Formula | C81H116N20O34 |
| Molecular Weight | 1913.92 g/mol |
| Exact Mass | 1912.80 |
| IUPAC Name | 6-amino-2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[3-carboxy-2-(methylamino)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid |
| SMILES | CCC(C)C(NC(=O)C(CC(=O)O)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CC(=O)O)NC(=O)C(CCCCN)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(=O)O)NC)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)O |
| InChI | InChI=1S/C81H116N20O34/c1-4-38(2)66(101-79(132)57(35-65(118)119)99-72(125)50(27-41-36-86-37-87-41)93-74(127)52(30-60(108)109)94-67(120)44(11-5-8-22-82)88-70(123)48(25-39-14-18-42(102)19-15-39)91-69(122)47(85-3)28-58(104)105)80(133)100-56(34-64(116)117)78(131)92-49(26-40-16-20-43(103)21-17-40)71(124)89-45(12-6-9-23-83)68(121)95-53(31-61(110)111)75(128)97-55(33-63(114)115)77(130)98-54(32-62(112)113)76(129)96-51(29-59(106)107)73(126)90-46(81(134)135)13-7-10-24-84/h14-21,36-38,44-57,66,85,102-103H,4-13,22-35,82-84H2,1-3H3,(H,86,87)(H,88,123)(H,89,124)(H,90,126)(H,91,122)(H,92,131)(H,93,127)(H,94,120)(H,95,121)(H,96,129)(H,97,128)(H,98,130)(H,99,125)(H,100,133)(H,101,132)(H,104,105)(H,106,107)(H,108,109)(H,110,111)(H,112,113)(H,114,115)(H,116,117)(H,118,119)(H,134,135) |
| InChIKey | CTWAOELYPCXVIH-UHFFFAOYSA-N |
| XLogP | -8.46 |
| TPSA | 902.33 Ų |
| H-Bond Donors | 30 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 66 |
| Heavy Atoms | 135 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1913.92 |
| LogP ≤ 5 | -8.46 |
| H-Bond Donors ≤ 5 | 30 |
| H-Bond Acceptors ≤ 10 | 30 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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