C84H130N24O16 — CID 24803951
5-[[4-amino-5-[[1-[[1-[[1-[[1-[[1-[[1-[6-[[(2S,3S,4S)-3,4-dihydroxyoxolane-2-carbonyl]amino]hexanoylamino]-6-(ethanimidoylamino)-2-oxohexan-3-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-oxopentyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate (PubChem CID 24803951) has the molecular formula C84H130N24O16 and a molecular weight of 1732.12 g/mol. Its IUPAC name is 5-[[4-amino-5-[[1-[[1-[[1-[[1-[[1-[[1-[6-[[(2S,3S,4S)-3,4-dihydroxyoxolane-2-carbonyl]amino]hexanoylamino]-6-(ethanimidoylamino)-2-oxohexan-3-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-oxopentyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate.
| Compound Name | 5-[[4-amino-5-[[1-[[1-[[1-[[1-[[1-[[1-[6-[[(2S,3S,4S)-3,4-dihydroxyoxolane-2-carbonyl]amino]hexanoylamino]-6-(ethanimidoylamino)-2-oxohexan-3-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-oxopentyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate |
|---|---|
| PubChem CID | 24803951 |
| Molecular Formula | C84H130N24O16 |
| Molecular Weight | 1732.12 g/mol |
| Exact Mass | 1731.01 |
| IUPAC Name | 5-[[4-amino-5-[[1-[[1-[[1-[[1-[[1-[[1-[6-[[(2S,3S,4S)-3,4-dihydroxyoxolane-2-carbonyl]amino]hexanoylamino]-6-(ethanimidoylamino)-2-oxohexan-3-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-oxopentyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate |
| SMILES | [H]/N=C(\C)NCCCC(NC(=O)C(CCCN/C(C)=N/[H])NC(=O)C(CCCN/C(C)=N/[H])NC(=O)C(CCCN/C(C)=N/[H])NC(=O)C(CCCN/C(C)=N/[H])NC(=O)C(CCCN/C(C)=N/[H])NC(=O)C(N)CCCNC(=O)c1ccc(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)c(C(=O)[O-])c1)C(=O)CNC(=O)CCCCCNC(=O)[C@H]1OC[C@H](O)[C@@H]1O |
| InChI | InChI=1S/C84H130N24O16/c1-48(85)92-36-15-22-62(68(109)46-100-72(111)28-12-11-13-35-99-83(120)75-74(112)69(110)47-123-75)101-78(115)64(24-17-38-94-50(3)87)103-80(117)66(26-19-40-96-52(5)89)105-82(119)67(27-20-41-97-53(6)90)106-81(118)65(25-18-39-95-51(4)88)104-79(116)63(23-16-37-93-49(2)86)102-77(114)61(91)21-14-42-98-76(113)54-29-32-57(60(43-54)84(121)122)73-58-33-30-55(107(7)8)44-70(58)124-71-45-56(108(9)10)31-34-59(71)73/h29-34,43-45,61-67,69,74-75,110,112H,11-28,35-42,46-47,91H2,1-10H3,(H21-,85,86,87,88,89,90,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,111,113,114,115,116,117,118,119,120,121,122)/t61?,62?,63?,64?,65?,66?,67?,69-,74-,75-/m0/s1 |
| InChIKey | KLXQIDMIANVVPH-VGJGBCAWSA-N |
| XLogP | -0.90 |
| TPSA | 629.48 Ų |
| H-Bond Donors | 24 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 54 |
| Heavy Atoms | 124 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1732.12 |
| LogP ≤ 5 | -0.90 |
| H-Bond Donors ≤ 5 | 24 |
| H-Bond Acceptors ≤ 10 | 24 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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