C92H152N22O25 — CID 44559951
(4S)-4-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[(2-acetamido-2-methylpropanoyl)amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-2-methylbutanoyl]amino]-5-[[(2S)-5-amino-1-[[(2S)-1-methoxy-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 44559951) has the molecular formula C92H152N22O25 and a molecular weight of 1966.36 g/mol. Its IUPAC name is (4S)-4-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[(2-acetamido-2-methylpropanoyl)amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-2-methylbutanoyl]amino]-5-[[(2S)-5-amino-1-[[(2S)-1-methoxy-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid.
| Compound Name | (4S)-4-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[(2-acetamido-2-methylpropanoyl)amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-2-methylbutanoyl]amino]-5-[[(2S)-5-amino-1-[[(2S)-1-methoxy-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid |
|---|---|
| PubChem CID | 44559951 |
| Molecular Formula | C92H152N22O25 |
| Molecular Weight | 1966.36 g/mol |
| Exact Mass | 1965.13 |
| IUPAC Name | (4S)-4-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[(2-acetamido-2-methylpropanoyl)amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-2-methylbutanoyl]amino]-5-[[(2S)-5-amino-1-[[(2S)-1-methoxy-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid |
| SMILES | CC[C@@](C)(NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](COC)Cc1ccccc1 |
| InChI | InChI=1S/C92H152N22O25/c1-28-92(26,83(137)103-57(38-41-64(119)120)71(125)102-56(36-39-61(93)116)70(124)99-55(46-139-27)44-54-33-30-29-31-34-54)113-82(136)90(22,23)112-75(129)65(48(4)5)104-74(128)60-35-32-42-114(60)84(138)91(24,25)110-73(127)59(43-47(2)3)100-63(118)45-95-77(131)85(12,13)111-76(130)66(49(6)7)105-81(135)89(20,21)109-72(126)58(37-40-62(94)117)101-67(121)50(8)96-79(133)87(16,17)107-69(123)52(10)98-80(134)88(18,19)108-68(122)51(9)97-78(132)86(14,15)106-53(11)115/h29-31,33-34,47-52,55-60,65-66H,28,32,35-46H2,1-27H3,(H2,93,116)(H2,94,117)(H,95,131)(H,96,133)(H,97,132)(H,98,134)(H,99,124)(H,100,118)(H,101,121)(H,102,125)(H,103,137)(H,104,128)(H,105,135)(H,106,115)(H,107,123)(H,108,122)(H,109,126)(H,110,127)(H,111,130)(H,112,129)(H,113,136)(H,119,120)/t50-,51-,52-,55-,56-,57-,58-,59-,60-,65-,66-,92+/m0/s1 |
| InChIKey | QWMIBRJHEOXUQQ-ZRDDIVODSA-N |
| XLogP | -3.79 |
| TPSA | 705.92 Ų |
| H-Bond Donors | 22 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 56 |
| Heavy Atoms | 139 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1966.36 |
| LogP ≤ 5 | -3.79 |
| H-Bond Donors ≤ 5 | 22 |
| H-Bond Acceptors ≤ 10 | 24 |