C172H200N16O27PS4W- — CID 158339389
[(2S)-5-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-2-[3-[(1R)-3-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-5-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(benzoyloxymethyl)cyclopentyl]cyclopentyl]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]cyclopentyl]methyl benzoate;[(2S)-5-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-2-[3-[(1R)-3-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-2-(benzoyloxymethyl)-5-[[2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-3-(1H-indol-3-yl)propanoyl]oxymethyl]cyclopentyl]cyclopentyl]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]cyclopentyl]methyl benzoate;5-[(3R)-dithiolan-3-yl]pentanoic acid;ditritiotungsten;methane;methanidylphosphane (PubChem CID 158339389) has the molecular formula C172H200N16O27PS4W- and a molecular weight of 3270.68 g/mol. Its IUPAC name is [(2S)-5-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-2-[3-[(1R)-3-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-5-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(benzoyloxymethyl)cyclopentyl]cyclopentyl]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]cyclopentyl]methyl benzoate;[(2S)-5-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-2-[3-[(1R)-3-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-2-(benzoyloxymethyl)-5-[[2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-3-(1H-indol-3-yl)propanoyl]oxymethyl]cyclopentyl]cyclopentyl]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]cyclopentyl]methyl benzoate;5-[(3R)-dithiolan-3-yl]pentanoic acid;ditritiotungsten;methane;methanidylphosphane.
| Compound Name | [(2S)-5-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-2-[3-[(1R)-3-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-5-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(benzoyloxymethyl)cyclopentyl]cyclopentyl]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]cyclopentyl]methyl benzoate;[(2S)-5-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-2-[3-[(1R)-3-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-2-(benzoyloxymethyl)-5-[[2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-3-(1H-indol-3-yl)propanoyl]oxymethyl]cyclopentyl]cyclopentyl]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]cyclopentyl]methyl benzoate;5-[(3R)-dithiolan-3-yl]pentanoic acid;ditritiotungsten;methane;methanidylphosphane |
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| PubChem CID | 158339389 |
| Molecular Formula | C172H200N16O27PS4W- |
| Molecular Weight | 3270.68 g/mol |
| Exact Mass | 3268.31 |
| IUPAC Name | [(2S)-5-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-2-[3-[(1R)-3-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-5-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(benzoyloxymethyl)cyclopentyl]cyclopentyl]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]cyclopentyl]methyl benzoate;[(2S)-5-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-2-[3-[(1R)-3-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-2-(benzoyloxymethyl)-5-[[2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-3-(1H-indol-3-yl)propanoyl]oxymethyl]cyclopentyl]cyclopentyl]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]cyclopentyl]methyl benzoate;5-[(3R)-dithiolan-3-yl]pentanoic acid;ditritiotungsten;methane;methanidylphosphane |
| SMILES | C.NC(Cc1c[nH]c2ccccc12)C(=O)OCC1CC(COC(=O)C(N)c2c[nH]c3ccccc23)C(COC(=O)c2ccccc2)[C@H]1C1CCC([C@@H]2C(COC(=O)C(Cc3c[nH]c4ccccc34)NC(=O)CCCC[C@@H]3CCSS3)CC(COC(=O)C(N)c3c[nH]c4ccccc34)C2COC(=O)c2ccccc2)C1.NC(Cc1c[nH]c2ccccc12)C(=O)OCC1CC(COC(=O)C(N)c2c[nH]c3ccccc23)C(COC(=O)c2ccccc2)[C@H]1C1CCC([C@@H]2C(COC(=O)C(N)Cc3c[nH]c4ccccc34)CC(COC(=O)C(N)c3c[nH]c4ccccc34)C2COC(=O)c2ccccc2)C1.O=C(O)CCCC[C@@H]1CCSS1.[3H][W][3H].[CH2-]P |
| InChI | InChI=1S/C85H94N8O13S2.C77H82N8O12.C8H14O2S2.CH4P.CH4.W.2H/c86-69(38-54-40-89-70-26-12-8-22-61(54)70)82(97)101-46-58-36-56(44-103-84(99)78(87)65-42-91-72-28-14-10-24-63(65)72)67(48-105-80(95)50-17-3-1-4-18-50)76(58)52-31-32-53(35-52)77-59(47-102-83(98)74(39-55-41-90-71-27-13-9-23-62(55)71)93-75(94)30-16-7-21-60-33-34-107-108-60)37-57(68(77)49-106-81(96)51-19-5-2-6-20-51)45-104-85(100)79(88)66-43-92-73-29-15-11-25-64(66)73;78-62(32-48-34-82-64-23-11-7-19-54(48)64)74(88)92-40-52-30-50(38-94-76(90)70(80)58-36-84-66-25-13-9-21-56(58)66)60(42-96-72(86)44-15-3-1-4-16-44)68(52)46-27-28-47(29-46)69-53(41-93-75(89)63(79)33-49-35-83-65-24-12-8-20-55(49)65)31-51(61(69)43-97-73(87)45-17-5-2-6-18-45)39-95-77(91)71(81)59-37-85-67-26-14-10-22-57(59)67;9-8(10)4-2-1-3-7-5-6-11-12-7;1-2;;;;/h1-6,8-15,17-20,22-29,40-43,52-53,56-60,67-69,74,76-79,89-92H,7,16,21,30-39,44-49,86-88H2,(H,93,94);1-26,34-37,46-47,50-53,60-63,68-71,82-85H,27-33,38-43,78-81H2;7H,1-6H2,(H,9,10);1-2H2;1H4;;;/q;;;-1;;;;/t52?,53?,56?,57?,58?,59?,60-,67?,68?,69?,74?,76+,77-,78?,79?;46?,47?,50?,51?,52?,53?,60?,61?,62?,63?,68-,69+,70?,71?;7-;;;;;/m1.1...../s1/i;;;;;;2*1+2 |
| InChIKey | IWBZGKJMSVBDQO-HUJLBVCLSA-N |
| XLogP | 27.39 |
| TPSA | 690.46 Ų |
| H-Bond Donors | 17 |
| H-Bond Acceptors | 37 |
| Rotatable Bonds | 63 |
| Heavy Atoms | 221 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3270.68 |
| LogP ≤ 5 | 27.39 |
| H-Bond Donors ≤ 5 | 17 |
| H-Bond Acceptors ≤ 10 | 37 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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