C117H174N28O27 — CID 134149484
(4S)-4-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 134149484) has the molecular formula C117H174N28O27 and a molecular weight of 2404.85 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid.
| Compound Name | (4S)-4-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid |
|---|---|
| PubChem CID | 134149484 |
| Molecular Formula | C117H174N28O27 |
| Molecular Weight | 2404.85 g/mol |
| Exact Mass | 2403.31 |
| IUPAC Name | (4S)-4-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid |
| SMILES | [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O |
| InChI | InChI=1S/C117H174N28O27/c1-12-13-39-78(105(161)139-84(55-66(4)5)108(164)135-80(42-30-53-125-117(123)124)103(159)128-69(10)100(156)132-79(41-27-29-52-119)104(160)138-83(99(122)155)54-65(2)3)134-106(162)82(48-50-96(153)154)137-111(167)88(58-73-35-22-16-23-36-73)140-110(166)87(60-75-43-45-76(148)46-44-75)130-94(151)63-127-102(158)85(56-71-31-18-14-19-32-71)141-115(171)97(67(6)7)144-112(168)89(59-74-37-24-17-25-38-74)142-116(172)98(68(8)9)145-113(169)90(61-93(121)150)131-95(152)62-126-101(157)77(40-26-28-51-118)133-114(170)91(64-146)143-107(163)81(47-49-92(120)149)136-109(165)86(129-70(11)147)57-72-33-20-15-21-34-72/h14-25,31-38,43-46,65-69,77-91,97-98,146,148H,12-13,26-30,39-42,47-64,118-119H2,1-11H3,(H2,120,149)(H2,121,150)(H2,122,155)(H,126,157)(H,127,158)(H,128,159)(H,129,147)(H,130,151)(H,131,152)(H,132,156)(H,133,170)(H,134,162)(H,135,164)(H,136,165)(H,137,167)(H,138,160)(H,139,161)(H,140,166)(H,141,171)(H,142,172)(H,143,163)(H,144,168)(H,145,169)(H,153,154)(H4,123,124,125)/t69-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,97-,98-/m0/s1 |
| InChIKey | RCSZEYLRBFXZTN-FLYJGWEFSA-N |
| XLogP | -4.50 |
| TPSA | 902.97 Ų |
| H-Bond Donors | 31 |
| H-Bond Acceptors | 29 |
| Rotatable Bonds | 80 |
| Heavy Atoms | 172 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2404.85 |
| LogP ≤ 5 | -4.50 |
| H-Bond Donors ≤ 5 | 31 |
| H-Bond Acceptors ≤ 10 | 29 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
|---|