C93H144N28O35S — CID 175899762
(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-oxopentanoic acid (PubChem CID 175899762) has the molecular formula C93H144N28O35S and a molecular weight of 2246.40 g/mol. Its IUPAC name is (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-oxopentanoic acid.
| Compound Name | (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-oxopentanoic acid |
|---|---|
| PubChem CID | 175899762 |
| Molecular Formula | C93H144N28O35S |
| Molecular Weight | 2246.40 g/mol |
| Exact Mass | 2245.01 |
| IUPAC Name | (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-oxopentanoic acid |
| SMILES | CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)O)[C@@H](C)O |
| InChI | InChI=1S/C93H144N28O35S/c1-41(2)70(89(151)121-73(47(8)125)92(154)114-60(33-65(98)127)85(147)120-71(45(6)123)90(152)109-54(22-26-67(130)131)80(142)112-59(32-50-36-100-40-102-50)84(146)113-58(31-49-35-99-39-101-49)83(145)110-56(93(155)156)20-24-64(97)126)118-86(148)61(34-69(134)135)115-91(153)72(46(7)124)119-81(143)55(23-27-68(132)133)107-87(149)62(37-122)116-82(144)57(30-48-16-10-9-11-17-48)111-79(141)53(21-25-66(128)129)108-88(150)63(38-157)117-76(138)44(5)103-75(137)43(4)104-77(139)51(18-12-14-28-94)106-78(140)52(19-13-15-29-95)105-74(136)42(3)96/h9-11,16-17,35-36,39-47,51-63,70-73,122-125,157H,12-15,18-34,37-38,94-96H2,1-8H3,(H2,97,126)(H2,98,127)(H,99,101)(H,100,102)(H,103,137)(H,104,139)(H,105,136)(H,106,140)(H,107,149)(H,108,150)(H,109,152)(H,110,145)(H,111,141)(H,112,142)(H,113,146)(H,114,154)(H,115,153)(H,116,144)(H,117,138)(H,118,148)(H,119,143)(H,120,147)(H,121,151)(H,128,129)(H,130,131)(H,132,133)(H,134,135)(H,155,156)/t42-,43-,44-,45+,46+,47+,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,70-,71-,72-,73-/m0/s1 |
| InChIKey | IBGVUGZZAIZKMR-NLPINMBXSA-N |
| XLogP | -13.97 |
| TPSA | 1041.92 Ų |
| H-Bond Donors | 36 |
| H-Bond Acceptors | 36 |
| Rotatable Bonds | 75 |
| Heavy Atoms | 157 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2246.40 |
| LogP ≤ 5 | -13.97 |
| H-Bond Donors ≤ 5 | 36 |
| H-Bond Acceptors ≤ 10 | 36 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
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