C58H79N13O16 — CID 132569663
ethyl (2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 132569663) has the molecular formula C58H79N13O16 and a molecular weight of 1214.34 g/mol. Its IUPAC name is ethyl (2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate.
| Compound Name | ethyl (2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate |
|---|---|
| PubChem CID | 132569663 |
| Molecular Formula | C58H79N13O16 |
| Molecular Weight | 1214.34 g/mol |
| Exact Mass | 1213.58 |
| IUPAC Name | ethyl (2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate |
| SMILES | CCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCC(=O)N1)[C@@H](C)O |
| InChI | InChI=1S/C58H79N13O16/c1-5-87-58(86)41(25-33-28-61-35-16-10-9-15-34(33)35)67-53(81)43-17-11-21-70(43)57(85)40(27-46(60)75)66-55(83)48(31(4)73)69-52(80)42(29-72)68-54(82)44-18-12-22-71(44)56(84)39(26-45(59)74)65-51(79)38(24-32-13-7-6-8-14-32)64-50(78)37(23-30(2)3)63-49(77)36-19-20-47(76)62-36/h6-10,13-16,28,30-31,36-44,48,61,72-73H,5,11-12,17-27,29H2,1-4H3,(H2,59,74)(H2,60,75)(H,62,76)(H,63,77)(H,64,78)(H,65,79)(H,66,83)(H,67,81)(H,68,82)(H,69,80)/t31-,36+,37+,38+,39+,40+,41+,42+,43+,44+,48+/m1/s1 |
| InChIKey | VYUYSKLRXNOLRR-KELCAKNASA-N |
| XLogP | -3.66 |
| TPSA | 442.15 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 16 |
| Rotatable Bonds | 30 |
| Heavy Atoms | 87 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1214.34 |
| LogP ≤ 5 | -3.66 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 16 |