C80H126N14O17 — CID 102239456
methyl (2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[[2-[[(2R)-1-[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[2-[[(2R)-1-[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]pentanoate (PubChem CID 102239456) has the molecular formula C80H126N14O17 and a molecular weight of 1555.97 g/mol. Its IUPAC name is methyl (2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[[2-[[(2R)-1-[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[2-[[(2R)-1-[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]pentanoate.
| Compound Name | methyl (2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[[2-[[(2R)-1-[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[2-[[(2R)-1-[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]pentanoate |
|---|---|
| PubChem CID | 102239456 |
| Molecular Formula | C80H126N14O17 |
| Molecular Weight | 1555.97 g/mol |
| Exact Mass | 1554.94 |
| IUPAC Name | methyl (2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[[2-[[(2R)-1-[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[2-[[(2R)-1-[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]pentanoate |
| SMILES | COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C |
| InChI | InChI=1S/C80H126N14O17/c1-44(2)36-54(84-62(95)42-82-73(103)61-33-27-35-94(61)77(107)66(50(13)14)92-71(101)58(41-53-30-24-21-25-31-53)86-68(98)56(38-46(5)6)89-79(109)111-80(16,17)18)69(99)90-64(48(9)10)74(104)87-55(37-45(3)4)67(97)83-51(15)76(106)93-34-26-32-60(93)72(102)81-43-63(96)85-57(40-52-28-22-20-23-29-52)70(100)91-65(49(11)12)75(105)88-59(39-47(7)8)78(108)110-19/h20-25,28-31,44-51,54-61,64-66H,26-27,32-43H2,1-19H3,(H,81,102)(H,82,103)(H,83,97)(H,84,95)(H,85,96)(H,86,98)(H,87,104)(H,88,105)(H,89,109)(H,90,99)(H,91,100)(H,92,101)/t51-,54-,55-,56-,57-,58-,59-,60+,61+,64-,65-,66-/m0/s1 |
| InChIKey | OOAZHGSMRPPGRJ-CACSFQKLSA-N |
| XLogP | 3.29 |
| TPSA | 425.35 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 17 |
| Rotatable Bonds | 41 |
| Heavy Atoms | 111 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1555.97 |
| LogP ≤ 5 | 3.29 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 17 |