C52H85N15O24 — CID 175819987
(4S)-5-amino-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid (PubChem CID 175819987) has the molecular formula C52H85N15O24 and a molecular weight of 1304.33 g/mol. Its IUPAC name is (4S)-5-amino-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid.
| Compound Name | (4S)-5-amino-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid |
|---|---|
| PubChem CID | 175819987 |
| Molecular Formula | C52H85N15O24 |
| Molecular Weight | 1304.33 g/mol |
| Exact Mass | 1303.59 |
| IUPAC Name | (4S)-5-amino-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid |
| SMILES | CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O |
| InChI | InChI=1S/C52H85N15O24/c1-21(2)17-30(48(87)66-32(20-68)50(89)65-31(18-34(54)71)49(88)62-28(10-15-38(77)78)45(84)59-25(42(56)81)8-13-36(73)74)64-47(86)27(9-14-37(75)76)60-43(82)23(5)58-35(72)19-57-44(83)26(7-12-33(53)70)61-46(85)29(11-16-39(79)80)63-52(91)41(24(6)69)67-51(90)40(55)22(3)4/h21-32,40-41,68-69H,7-20,55H2,1-6H3,(H2,53,70)(H2,54,71)(H2,56,81)(H,57,83)(H,58,72)(H,59,84)(H,60,82)(H,61,85)(H,62,88)(H,63,91)(H,64,86)(H,65,89)(H,66,87)(H,67,90)(H,73,74)(H,75,76)(H,77,78)(H,79,80)/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-,40-,41-/m0/s1 |
| InChIKey | GJEXTTALFAHULK-CRULSAAASA-N |
| XLogP | -9.54 |
| TPSA | 665.05 Ų |
| H-Bond Donors | 21 |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 45 |
| Heavy Atoms | 91 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1304.33 |
| LogP ≤ 5 | -9.54 |
| H-Bond Donors ≤ 5 | 21 |
| H-Bond Acceptors ≤ 10 | 21 |