C86H168N18O12S2 — CID 101121337
(2S)-2,6-diamino-N-[(5S)-5-amino-6-[[(2S)-6-amino-1-[[(2R)-3-[2-[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-[[(2S)-3-hydroxy-1-[[(Z)-octadec-9-enyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethylsulfanyl]-1-[[(2S)-3-hydroxy-1-[[(Z)-octadec-9-enyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]hexanamide (PubChem CID 101121337) has the molecular formula C86H168N18O12S2 and a molecular weight of 1710.54 g/mol. Its IUPAC name is (2S)-2,6-diamino-N-[(5S)-5-amino-6-[[(2S)-6-amino-1-[[(2R)-3-[2-[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-[[(2S)-3-hydroxy-1-[[(Z)-octadec-9-enyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethylsulfanyl]-1-[[(2S)-3-hydroxy-1-[[(Z)-octadec-9-enyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]hexanamide.
| Compound Name | (2S)-2,6-diamino-N-[(5S)-5-amino-6-[[(2S)-6-amino-1-[[(2R)-3-[2-[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-[[(2S)-3-hydroxy-1-[[(Z)-octadec-9-enyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethylsulfanyl]-1-[[(2S)-3-hydroxy-1-[[(Z)-octadec-9-enyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]hexanamide |
|---|---|
| PubChem CID | 101121337 |
| Molecular Formula | C86H168N18O12S2 |
| Molecular Weight | 1710.54 g/mol |
| Exact Mass | 1709.25 |
| IUPAC Name | (2S)-2,6-diamino-N-[(5S)-5-amino-6-[[(2S)-6-amino-1-[[(2R)-3-[2-[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-[[(2S)-3-hydroxy-1-[[(Z)-octadec-9-enyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethylsulfanyl]-1-[[(2S)-3-hydroxy-1-[[(Z)-octadec-9-enyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]hexanamide |
| SMILES | CCCCCCCC/C=C\CCCCCCCCNC(=O)[C@H](CO)NC(=O)[C@H](CSCCSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCNC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CO)C(=O)NCCCCCCCC/C=C\CCCCCCCC)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCNC(=O)[C@@H](N)CCCCN |
| InChI | InChI=1S/C86H168N18O12S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-43-57-97-81(111)73(63-105)101-85(115)75(103-83(113)71(51-35-41-55-89)99-79(109)69(93)49-37-45-59-95-77(107)67(91)47-33-39-53-87)65-117-61-62-118-66-76(86(116)102-74(64-106)82(112)98-58-44-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)104-84(114)72(52-36-42-56-90)100-80(110)70(94)50-38-46-60-96-78(108)68(92)48-34-40-54-88/h17-20,67-76,105-106H,3-16,21-66,87-94H2,1-2H3,(H,95,107)(H,96,108)(H,97,111)(H,98,112)(H,99,109)(H,100,110)(H,101,115)(H,102,116)(H,103,113)(H,104,114)/b19-17-,20-18-/t67-,68-,69-,70-,71-,72-,73-,74-,75-,76-/m0/s1 |
| InChIKey | BGUGVLHIINABTD-MOTBUCPDSA-N |
| XLogP | 6.05 |
| TPSA | 539.62 Ų |
| H-Bond Donors | 20 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 83 |
| Heavy Atoms | 118 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1710.54 |
| LogP ≤ 5 | 6.05 |
| H-Bond Donors ≤ 5 | 20 |
| H-Bond Acceptors ≤ 10 | 22 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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