C58H81N15O11S — CID 175954835
(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[(4R)-4-carbamoyl-1,3-thiazolidin-3-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2R)-3-phenyl-2-[[(2S)-piperidine-2-carbonyl]amino]propanoyl]amino]pentanediamide (PubChem CID 175954835) has the molecular formula C58H81N15O11S and a molecular weight of 1196.45 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[(4R)-4-carbamoyl-1,3-thiazolidin-3-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2R)-3-phenyl-2-[[(2S)-piperidine-2-carbonyl]amino]propanoyl]amino]pentanediamide.
| Compound Name | (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[(4R)-4-carbamoyl-1,3-thiazolidin-3-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2R)-3-phenyl-2-[[(2S)-piperidine-2-carbonyl]amino]propanoyl]amino]pentanediamide |
|---|---|
| PubChem CID | 175954835 |
| Molecular Formula | C58H81N15O11S |
| Molecular Weight | 1196.45 g/mol |
| Exact Mass | 1195.60 |
| IUPAC Name | (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[(4R)-4-carbamoyl-1,3-thiazolidin-3-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2R)-3-phenyl-2-[[(2S)-piperidine-2-carbonyl]amino]propanoyl]amino]pentanediamide |
| SMILES | CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)N(C)C(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCCN1)C(C)C)C(=O)N1CSC[C@H]1C(N)=O |
| InChI | InChI=1S/C58H81N15O11S/c1-32(2)22-44(58(84)73-31-85-29-46(73)50(60)76)70-56(82)45(25-37-27-61-30-65-37)72(6)48(75)28-64-57(83)49(33(3)4)71-51(77)34(5)66-54(80)43(24-36-26-63-39-17-11-10-16-38(36)39)69-53(79)41(19-20-47(59)74)67-55(81)42(23-35-14-8-7-9-15-35)68-52(78)40-18-12-13-21-62-40/h7-11,14-17,26-27,30,32-34,40-46,49,62-63H,12-13,18-25,28-29,31H2,1-6H3,(H2,59,74)(H2,60,76)(H,61,65)(H,64,83)(H,66,80)(H,67,81)(H,68,78)(H,69,79)(H,70,82)(H,71,77)/t34-,40-,41-,42+,43-,44-,45-,46-,49-/m0/s1 |
| InChIKey | DTTNEINVJGPHPU-UUSHKMCUSA-N |
| XLogP | -0.71 |
| TPSA | 387.00 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 14 |
| Rotatable Bonds | 30 |
| Heavy Atoms | 85 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1196.45 |
| LogP ≤ 5 | -0.71 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 14 |