C110H174N30O28 — CID 118714455
(4S)-4-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid (PubChem CID 118714455) has the molecular formula C110H174N30O28 and a molecular weight of 2364.78 g/mol. Its IUPAC name is (4S)-4-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid.
| Compound Name | (4S)-4-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid |
|---|---|
| PubChem CID | 118714455 |
| Molecular Formula | C110H174N30O28 |
| Molecular Weight | 2364.78 g/mol |
| Exact Mass | 2363.31 |
| IUPAC Name | (4S)-4-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid |
| SMILES | [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(C)=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(N)=O |
| InChI | InChI=1S/C110H174N30O28/c1-59(2)53-73(128-92(152)69(33-20-46-119-109(115)116)123-90(150)62(7)121-100(160)80-36-25-51-139(80)108(168)87(61(5)6)134-104(164)88(63(8)142)135-94(154)71(40-42-84(113)144)126-101(161)79-35-22-48-136(79)64(9)143)95(155)125-70(34-21-47-120-110(117)118)91(151)124-68(31-16-18-44-111)93(153)132-77(54-60(3)4)106(166)137-49-23-37-81(137)103(163)131-76(57-86(147)148)98(158)133-78(58-141)99(159)130-75(56-66-29-14-11-15-30-66)97(157)129-74(55-65-27-12-10-13-28-65)96(156)127-72(32-17-19-45-112)105(165)140-52-26-39-83(140)107(167)138-50-24-38-82(138)102(162)122-67(89(114)149)41-43-85(145)146/h10-15,27-30,59-63,67-83,87-88,141-142H,16-26,31-58,111-112H2,1-9H3,(H2,113,144)(H2,114,149)(H,121,160)(H,122,162)(H,123,150)(H,124,151)(H,125,155)(H,126,161)(H,127,156)(H,128,152)(H,129,157)(H,130,159)(H,131,163)(H,132,153)(H,133,158)(H,134,164)(H,135,154)(H,145,146)(H,147,148)(H4,115,116,119)(H4,117,118,120)/t62-,63+,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,87-,88-/m0/s1 |
| InChIKey | GCFYRTQVXZCZEN-BACXSTQGSA-N |
| XLogP | -7.27 |
| TPSA | 915.13 Ų |
| H-Bond Donors | 29 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 70 |
| Heavy Atoms | 168 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2364.78 |
| LogP ≤ 5 | -7.27 |
| H-Bond Donors ≤ 5 | 29 |
| H-Bond Acceptors ≤ 10 | 30 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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