C109H166N26O34S — CID 46886901
(2S)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-5-oxohexanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid (PubChem CID 46886901) has the molecular formula C109H166N26O34S and a molecular weight of 2416.74 g/mol. Its IUPAC name is (2S)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-5-oxohexanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid.
| Compound Name | (2S)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-5-oxohexanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid |
|---|---|
| PubChem CID | 46886901 |
| Molecular Formula | C109H166N26O34S |
| Molecular Weight | 2416.74 g/mol |
| Exact Mass | 2415.18 |
| IUPAC Name | (2S)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-5-oxohexanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid |
| SMILES | CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@H](CCC(C)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O |
| InChI | InChI=1S/C109H166N26O34S/c1-13-55(8)88(106(165)129-77(47-83(115)144)103(162)135-90(58(11)139)108(167)130-79(109(168)169)41-53(4)5)133-95(154)68(23-17-19-38-111)122-107(166)89(57(10)138)134-102(161)73(42-59-25-29-62(140)30-26-59)118-84(145)50-117-92(151)69(34-35-85(146)147)120-101(160)78(48-86(148)149)128-104(163)80(51-136)131-98(157)74(43-60-27-31-63(141)32-28-60)125-97(156)72(40-52(2)3)124-100(159)76(46-82(114)143)127-94(153)71(36-39-170-12)123-105(164)87(54(6)7)132-96(155)70(33-24-56(9)137)121-99(158)75(45-81(113)142)126-93(152)67(22-16-18-37-110)119-91(150)65(112)44-61-49-116-66-21-15-14-20-64(61)66/h14-15,20-21,25-32,49,52-55,57-58,65,67-80,87-90,116,136,138-141H,13,16-19,22-24,33-48,50-51,110-112H2,1-12H3,(H2,113,142)(H2,114,143)(H2,115,144)(H,117,151)(H,118,145)(H,119,150)(H,120,160)(H,121,158)(H,122,166)(H,123,164)(H,124,159)(H,125,156)(H,126,152)(H,127,153)(H,128,163)(H,129,165)(H,130,167)(H,131,157)(H,132,155)(H,133,154)(H,134,161)(H,135,162)(H,146,147)(H,148,149)(H,168,169)/t55-,57+,58+,65-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,87-,88-,89-,90-/m0/s1 |
| InChIKey | DACHUTCVLPPFBI-VHANFEQUSA-N |
| XLogP | -8.24 |
| TPSA | 1006.14 Ų |
| H-Bond Donors | 34 |
| H-Bond Acceptors | 35 |
| Rotatable Bonds | 80 |
| Heavy Atoms | 170 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2416.74 |
| LogP ≤ 5 | -8.24 |
| H-Bond Donors ≤ 5 | 34 |
| H-Bond Acceptors ≤ 10 | 35 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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