C97H178N44O23S2 — CID 88873466
2-[2-[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(3S)-1-[[2-amino-3-[[(2R)-2-amino-3-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,5S,18S)-5-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]-2-(1-hydroxyethyl)-3,8,12,19-tetraoxo-1,4,9,13-tetrazacyclononadec-18-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)propan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]disulfanyl]propanoyl]amino]-6-carbamimidamido-2-oxohexan-3-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]hydrazinyl]-5-carbamimidamidopentanoic acid (PubChem CID 88873466) has the molecular formula C97H178N44O23S2 and a molecular weight of 2392.91 g/mol. Its IUPAC name is 2-[2-[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(3S)-1-[[2-amino-3-[[(2R)-2-amino-3-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,5S,18S)-5-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]-2-(1-hydroxyethyl)-3,8,12,19-tetraoxo-1,4,9,13-tetrazacyclononadec-18-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)propan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]disulfanyl]propanoyl]amino]-6-carbamimidamido-2-oxohexan-3-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]hydrazinyl]-5-carbamimidamidopentanoic acid.
| Compound Name | 2-[2-[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(3S)-1-[[2-amino-3-[[(2R)-2-amino-3-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,5S,18S)-5-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]-2-(1-hydroxyethyl)-3,8,12,19-tetraoxo-1,4,9,13-tetrazacyclononadec-18-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)propan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]disulfanyl]propanoyl]amino]-6-carbamimidamido-2-oxohexan-3-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]hydrazinyl]-5-carbamimidamidopentanoic acid |
|---|---|
| PubChem CID | 88873466 |
| Molecular Formula | C97H178N44O23S2 |
| Molecular Weight | 2392.91 g/mol |
| Exact Mass | 2391.36 |
| IUPAC Name | 2-[2-[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(3S)-1-[[2-amino-3-[[(2R)-2-amino-3-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,5S,18S)-5-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]-2-(1-hydroxyethyl)-3,8,12,19-tetraoxo-1,4,9,13-tetrazacyclononadec-18-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)propan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]disulfanyl]propanoyl]amino]-6-carbamimidamido-2-oxohexan-3-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]hydrazinyl]-5-carbamimidamidopentanoic acid |
| SMILES | [H]/N=C(\N)NCCCC(NNC(CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)NC(CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)NC(CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)CNC(=O)C(N)CSSC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](CN[C@@H](CCCCN)C(=O)N[C@H]1CCCCNC(=O)CCNC(=O)CC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C(C)O)NC1=O)Cc1ccc(O)cc1)C(=O)O |
| InChI | InChI=1S/C97H178N44O23S2/c1-51(2)74(90(163)164)138-85(157)66-31-32-72(146)118-44-33-73(147)117-36-9-6-19-61(84(156)139-75(52(3)142)88(160)136-66)131-78(150)59(17-4-7-34-98)126-47-54(45-53-27-29-55(143)30-28-53)128-87(159)69(46-71(102)145)137-83(155)60(18-5-8-35-99)130-77(149)57(101)50-166-165-49-56(100)76(148)127-48-70(144)58(20-10-37-119-91(103)104)129-79(151)62(21-11-38-120-92(105)106)132-80(152)63(22-12-39-121-93(107)108)133-81(153)64(23-13-40-122-94(109)110)134-82(154)65(24-14-41-123-95(111)112)135-86(158)67(25-15-42-124-96(113)114)140-141-68(89(161)162)26-16-43-125-97(115)116/h27-30,51-52,54,56-69,74-75,126,140-143H,4-26,31-50,98-101H2,1-3H3,(H2,102,145)(H,117,147)(H,118,146)(H,127,148)(H,128,159)(H,129,151)(H,130,149)(H,131,150)(H,132,152)(H,133,153)(H,134,154)(H,135,158)(H,136,160)(H,137,155)(H,138,157)(H,139,156)(H,161,162)(H,163,164)(H4,103,104,119)(H4,105,106,120)(H4,107,108,121)(H4,109,110,122)(H4,111,112,123)(H4,113,114,124)(H4,115,116,125)/t52?,54-,56?,57-,58-,59-,60-,61-,62?,63-,64?,65-,66-,67?,68?,69-,74-,75-/m0/s1 |
| InChIKey | IKAPZHKGWKVNCJ-BNZDWJJLSA-N |
| XLogP | -13.97 |
| TPSA | 1185.19 Ų |
| H-Bond Donors | 48 |
| H-Bond Acceptors | 37 |
| Rotatable Bonds | 79 |
| Heavy Atoms | 166 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2392.91 |
| LogP ≤ 5 | -13.97 |
| H-Bond Donors ≤ 5 | 48 |
| H-Bond Acceptors ≤ 10 | 37 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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