C66H92N16O19 — CID 102122811
(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-1-[(2S)-5-amino-5-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 102122811) has the molecular formula C66H92N16O19 and a molecular weight of 1413.55 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-1-[(2S)-5-amino-5-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid.
| Compound Name | (2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-1-[(2S)-5-amino-5-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid |
|---|---|
| PubChem CID | 102122811 |
| Molecular Formula | C66H92N16O19 |
| Molecular Weight | 1413.55 g/mol |
| Exact Mass | 1412.67 |
| IUPAC Name | (2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-1-[(2S)-5-amino-5-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid |
| SMILES | NC(=O)CC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O |
| InChI | InChI=1S/C66H92N16O19/c67-51(85)24-20-40(56(90)74-42(22-26-53(69)87)63(97)81-31-7-14-49(81)60(94)77-45(66(100)101)34-37-16-18-38(84)19-17-37)72-57(91)46(35-83)78-61(95)50-15-8-32-82(50)65(99)44(33-36-9-2-1-3-10-36)76-59(93)48-13-6-30-80(48)64(98)43(23-27-54(70)88)75-58(92)47-12-5-29-79(47)62(96)41(21-25-52(68)86)73-55(89)39-11-4-28-71-39/h1-3,9-10,16-19,39-50,71,83-84H,4-8,11-15,20-35H2,(H2,67,85)(H2,68,86)(H2,69,87)(H2,70,88)(H,72,91)(H,73,89)(H,74,90)(H,75,92)(H,76,93)(H,77,94)(H,78,95)(H,100,101)/t39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1 |
| InChIKey | XABFNNDLNUQULS-OBCMTGTFSA-N |
| XLogP | -5.57 |
| TPSA | 547.09 Ų |
| H-Bond Donors | 15 |
| H-Bond Acceptors | 19 |
| Rotatable Bonds | 36 |
| Heavy Atoms | 101 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1413.55 |
| LogP ≤ 5 | -5.57 |
| H-Bond Donors ≤ 5 | 15 |
| H-Bond Acceptors ≤ 10 | 19 |