C103H157N25O24 — CID 162665875
(2S)-N-[1-[[(2S)-1-[[1-[[2-[[(2S)-1-[[1-[(2R)-2-[[(2S)-1-[[1-[[1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(3R)-1-[2-[4-(7-methoxynaphthalen-2-yl)triazol-1-yl]-2-methylpropanoyl]pyrrolidine-3-carbonyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]pentanediamide (PubChem CID 162665875) has the molecular formula C103H157N25O24 and a molecular weight of 2129.54 g/mol. Its IUPAC name is (2S)-N-[1-[[(2S)-1-[[1-[[2-[[(2S)-1-[[1-[(2R)-2-[[(2S)-1-[[1-[[1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(3R)-1-[2-[4-(7-methoxynaphthalen-2-yl)triazol-1-yl]-2-methylpropanoyl]pyrrolidine-3-carbonyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]pentanediamide.
| Compound Name | (2S)-N-[1-[[(2S)-1-[[1-[[2-[[(2S)-1-[[1-[(2R)-2-[[(2S)-1-[[1-[[1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(3R)-1-[2-[4-(7-methoxynaphthalen-2-yl)triazol-1-yl]-2-methylpropanoyl]pyrrolidine-3-carbonyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]pentanediamide |
|---|---|
| PubChem CID | 162665875 |
| Molecular Formula | C103H157N25O24 |
| Molecular Weight | 2129.54 g/mol |
| Exact Mass | 2128.18 |
| IUPAC Name | (2S)-N-[1-[[(2S)-1-[[1-[[2-[[(2S)-1-[[1-[(2R)-2-[[(2S)-1-[[1-[[1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(3R)-1-[2-[4-(7-methoxynaphthalen-2-yl)triazol-1-yl]-2-methylpropanoyl]pyrrolidine-3-carbonyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]pentanediamide |
| SMILES | COc1ccc2ccc(-c3cn(C(C)(C)C(=O)N4CC[C@@H](C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)NC(C)(C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N5CCC[C@@H]5C(=O)N[C@H](C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)Cc5ccccc5)C(C)C)C(C)C)C4)nn3)cc2c1 |
| InChI | InChI=1S/C103H157N25O24/c1-54(2)46-69(84(140)120-102(21,22)94(150)127-44-29-32-71(127)85(141)115-76(55(3)4)86(142)122-101(19,20)93(149)123-100(17,18)91(147)114-67(38-41-73(105)131)82(138)113-66(37-40-72(104)130)81(137)110-64(53-129)47-59-30-27-26-28-31-59)111-75(133)50-107-88(144)96(9,10)121-87(143)77(56(5)6)116-92(148)99(15,16)119-83(139)68(39-42-74(106)132)112-78(134)57(7)108-89(145)97(11,12)117-79(135)58(8)109-90(146)98(13,14)118-80(136)62-43-45-126(51-62)95(151)103(23,24)128-52-70(124-125-128)61-34-33-60-35-36-65(152-25)49-63(60)48-61/h26-28,30-31,33-36,48-49,52,54-58,62,64,66-69,71,76-77,129H,29,32,37-47,50-51,53H2,1-25H3,(H2,104,130)(H2,105,131)(H2,106,132)(H,107,144)(H,108,145)(H,109,146)(H,110,137)(H,111,133)(H,112,134)(H,113,138)(H,114,147)(H,115,141)(H,116,148)(H,117,135)(H,118,136)(H,119,139)(H,120,140)(H,121,143)(H,122,142)(H,123,149)/t57-,58-,62+,64-,66-,67-,68-,69-,71+,76-,77-/m0/s1 |
| InChIKey | BCJCWEOPOOHLGU-ZFARGGLHSA-N |
| XLogP | -2.15 |
| TPSA | 724.76 Ų |
| H-Bond Donors | 21 |
| H-Bond Acceptors | 27 |
| Rotatable Bonds | 55 |
| Heavy Atoms | 152 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2129.54 |
| LogP ≤ 5 | -2.15 |
| H-Bond Donors ≤ 5 | 21 |
| H-Bond Acceptors ≤ 10 | 27 |