C54H86N14O19 — CID 10148650
(4S)-4-amino-5-[[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-6-amino-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 10148650) has the molecular formula C54H86N14O19 and a molecular weight of 1235.36 g/mol. Its IUPAC name is (4S)-4-amino-5-[[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-6-amino-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.
| Compound Name | (4S)-4-amino-5-[[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-6-amino-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid |
|---|---|
| PubChem CID | 10148650 |
| Molecular Formula | C54H86N14O19 |
| Molecular Weight | 1235.36 g/mol |
| Exact Mass | 1234.62 |
| IUPAC Name | (4S)-4-amino-5-[[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-6-amino-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid |
| SMILES | CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)O |
| InChI | InChI=1S/C54H86N14O19/c1-6-27(4)43(67-51(83)42(26(2)3)66-53(85)44(28(5)69)68-45(77)30(56)15-21-40(73)74)52(84)63-34(18-22-41(75)76)49(81)64-35(24-29-12-8-7-9-13-29)50(82)62-33(17-20-38(58)71)48(80)61-32(16-19-37(57)70)47(79)60-31(14-10-11-23-55)46(78)65-36(54(86)87)25-39(59)72/h7-9,12-13,26-28,30-36,42-44,69H,6,10-11,14-25,55-56H2,1-5H3,(H2,57,70)(H2,58,71)(H2,59,72)(H,60,79)(H,61,80)(H,62,82)(H,63,84)(H,64,81)(H,65,78)(H,66,85)(H,67,83)(H,68,77)(H,73,74)(H,75,76)(H,86,87)/t27-,28+,30-,31-,32-,33-,34-,35-,36-,42-,43-,44-/m0/s1 |
| InChIKey | PGYBVEUZYIEMMU-XLDXHMNCSA-N |
| XLogP | -5.65 |
| TPSA | 575.34 Ų |
| H-Bond Donors | 18 |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 43 |
| Heavy Atoms | 87 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1235.36 |
| LogP ≤ 5 | -5.65 |
| H-Bond Donors ≤ 5 | 18 |
| H-Bond Acceptors ≤ 10 | 18 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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