C52H84N16O20 — CID 101498652
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid (PubChem CID 101498652) has the molecular formula C52H84N16O20 and a molecular weight of 1253.34 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid.
| Compound Name | (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid |
|---|---|
| PubChem CID | 101498652 |
| Molecular Formula | C52H84N16O20 |
| Molecular Weight | 1253.34 g/mol |
| Exact Mass | 1252.60 |
| IUPAC Name | (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid |
| SMILES | CC[C@H](C)[C@H](N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O |
| InChI | InChI=1S/C52H84N16O20/c1-7-24(4)40(55)50(85)67-35(21-71)51(86)68-14-8-9-36(68)49(84)66-34(20-70)48(83)63-30(16-27-18-56-22-57-27)45(80)65-33(19-69)47(82)61-29(11-13-38(54)73)44(79)58-25(5)41(76)60-28(10-12-37(53)72)43(78)59-26(6)42(77)62-31(17-39(74)75)46(81)64-32(52(87)88)15-23(2)3/h18,22-26,28-36,40,69-71H,7-17,19-21,55H2,1-6H3,(H2,53,72)(H2,54,73)(H,56,57)(H,58,79)(H,59,78)(H,60,76)(H,61,82)(H,62,77)(H,63,83)(H,64,81)(H,65,80)(H,66,84)(H,67,85)(H,74,75)(H,87,88)/t24-,25-,26-,28-,29-,30-,31-,32-,33-,34-,35-,36-,40-/m0/s1 |
| InChIKey | UMDFFMOWESMZJH-MMFDUTDTSA-N |
| XLogP | -8.68 |
| TPSA | 587.48 Ų |
| H-Bond Donors | 19 |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 39 |
| Heavy Atoms | 88 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1253.34 |
| LogP ≤ 5 | -8.68 |
| H-Bond Donors ≤ 5 | 19 |
| H-Bond Acceptors ≤ 10 | 20 |