C85H109N11O12S5 — CID 159223121
(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[4-[6-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3-methyl-4-oxo-1H-quinolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;3-methyl-2-pyrrolidin-2-yl-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-1H-quinolin-4-one;sulfane (PubChem CID 159223121) has the molecular formula C85H109N11O12S5 and a molecular weight of 1637.21 g/mol. Its IUPAC name is (2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[4-[6-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3-methyl-4-oxo-1H-quinolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;3-methyl-2-pyrrolidin-2-yl-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-1H-quinolin-4-one;sulfane.
| Compound Name | (2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[4-[6-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3-methyl-4-oxo-1H-quinolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;3-methyl-2-pyrrolidin-2-yl-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-1H-quinolin-4-one;sulfane |
|---|---|
| PubChem CID | 159223121 |
| Molecular Formula | C85H109N11O12S5 |
| Molecular Weight | 1637.21 g/mol |
| Exact Mass | 1635.69 |
| IUPAC Name | (2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[4-[6-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3-methyl-4-oxo-1H-quinolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;3-methyl-2-pyrrolidin-2-yl-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-1H-quinolin-4-one;sulfane |
| SMILES | COC(=O)N[C@H](C(=O)N1CCCC1c1[nH]c2cc(-c3ccc4cc(C5=CN=C([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)C5)ccc4c3)ccc2c(=O)c1C)C(C)C.COC(=O)N[C@H](C(=O)O)C(C)C.Cc1c(C2CCCN2)[nH]c2cc(-c3ccc4cc(C5=CN=C([C@@H]6CCCN6)C5)ccc4c3)ccc2c1=O.S.S.S.S.S |
| InChI | InChI=1S/C46H54N6O7.C32H32N4O.C7H13NO4.5H2S/c1-25(2)39(49-45(56)58-6)43(54)51-18-8-10-37(51)36-23-33(24-47-36)31-15-14-28-20-30(13-12-29(28)21-31)32-16-17-34-35(22-32)48-41(27(5)42(34)53)38-11-9-19-52(38)44(55)40(26(3)4)50-46(57)59-7;1-19-31(28-5-3-13-34-28)36-29-16-24(10-11-26(29)32(19)37)22-7-6-21-15-23(9-8-20(21)14-22)25-17-30(35-18-25)27-4-2-12-33-27;1-4(2)5(6(9)10)8-7(11)12-3;;;;;/h12-17,20-22,24-26,37-40H,8-11,18-19,23H2,1-7H3,(H,48,53)(H,49,56)(H,50,57);6-11,14-16,18,27-28,33-34H,2-5,12-13,17H2,1H3,(H,36,37);4-5H,1-3H3,(H,8,11)(H,9,10);5*1H2/t37-,38?,39-,40-;27-,28?;5-;;;;;/m000...../s1 |
| InChIKey | KRYIVOHQTIFICT-SLAKOBEGSA-N |
| XLogP | 14.29 |
| TPSA | 307.41 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 15 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 113 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1637.21 |
| LogP ≤ 5 | 14.29 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 15 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
|---|