C55H89N15O17 — CID 73334827
(4S)-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 73334827) has the molecular formula C55H89N15O17 and a molecular weight of 1232.40 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.
| Compound Name | (4S)-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid |
|---|---|
| PubChem CID | 73334827 |
| Molecular Formula | C55H89N15O17 |
| Molecular Weight | 1232.40 g/mol |
| Exact Mass | 1231.66 |
| IUPAC Name | (4S)-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid |
| SMILES | CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CO)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@H](C(=O)O)[C@@H](C)O |
| InChI | InChI=1S/C55H89N15O17/c1-9-26(5)41(67-45(77)32(56)24-71)51(83)69-43(28(7)72)53(85)66-37(21-30-23-61-33-15-12-11-14-31(30)33)49(81)65-38(22-39(57)74)50(82)64-36(20-25(3)4)48(80)63-35(17-18-40(75)76)46(78)62-34(16-13-19-60-55(58)59)47(79)68-42(27(6)10-2)52(84)70-44(29(8)73)54(86)87/h11-12,14-15,23,25-29,32,34-38,41-44,61,71-73H,9-10,13,16-22,24,56H2,1-8H3,(H2,57,74)(H,62,78)(H,63,80)(H,64,82)(H,65,81)(H,66,85)(H,67,77)(H,68,79)(H,69,83)(H,70,84)(H,75,76)(H,86,87)(H4,58,59,60)/t26-,27-,28+,29+,32-,34-,35-,36-,37-,38-,41-,42-,43-,44-/m0/s1 |
| InChIKey | WRLUQKNOVZSHMV-OBWXVUBUSA-N |
| XLogP | -4.83 |
| TPSA | 546.49 Ų |
| H-Bond Donors | 19 |
| H-Bond Acceptors | 17 |
| Rotatable Bonds | 39 |
| Heavy Atoms | 87 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1232.40 |
| LogP ≤ 5 | -4.83 |
| H-Bond Donors ≤ 5 | 19 |
| H-Bond Acceptors ≤ 10 | 17 |
| 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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