C67H110N26O11 — CID 25081271
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]amino]pentanoic acid (PubChem CID 25081271) has the molecular formula C67H110N26O11 and a molecular weight of 1455.79 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]amino]pentanoic acid.
| Compound Name | (2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]amino]pentanoic acid |
|---|---|
| PubChem CID | 25081271 |
| Molecular Formula | C67H110N26O11 |
| Molecular Weight | 1455.79 g/mol |
| Exact Mass | 1454.88 |
| IUPAC Name | (2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]amino]pentanoic acid |
| SMILES | CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1)[C@@H](C)CC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O |
| InChI | InChI=1S/C67H110N26O11/c1-5-37(3)51(60(101)87-45(24-14-30-80-64(70)71)55(96)89-48(62(103)104)27-17-33-83-67(76)77)93-57(98)47(26-16-32-82-66(74)75)88-61(102)52(38(4)6-2)92-56(97)46(25-15-31-81-65(72)73)85-54(95)44(23-13-29-79-63(68)69)86-59(100)50(35-40-36-84-42-21-11-10-20-41(40)42)91-58(99)49(34-39-18-8-7-9-19-39)90-53(94)43-22-12-28-78-43/h7-11,18-21,36-38,43-52,78,84H,5-6,12-17,22-35H2,1-4H3,(H,85,95)(H,86,100)(H,87,101)(H,88,102)(H,89,96)(H,90,94)(H,91,99)(H,92,97)(H,93,98)(H,103,104)(H4,68,69,79)(H4,70,71,80)(H4,72,73,81)(H4,74,75,82)(H4,76,77,83)/t37-,38-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-/m0/s1 |
| InChIKey | PRHOCTIPTHYAEK-AESMUGKUSA-N |
| XLogP | -4.49 |
| TPSA | 649.02 Ų |
| H-Bond Donors | 22 |
| H-Bond Acceptors | 16 |
| Rotatable Bonds | 47 |
| Heavy Atoms | 104 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1455.79 |
| LogP ≤ 5 | -4.49 |
| H-Bond Donors ≤ 5 | 22 |
| H-Bond Acceptors ≤ 10 | 16 |
| 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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