C80H136N24O25S3 — CID 25080878
(4S)-5-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid (PubChem CID 25080878) has the molecular formula C80H136N24O25S3 and a molecular weight of 1930.31 g/mol. Its IUPAC name is (4S)-5-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid.
| Compound Name | (4S)-5-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid |
|---|---|
| PubChem CID | 25080878 |
| Molecular Formula | C80H136N24O25S3 |
| Molecular Weight | 1930.31 g/mol |
| Exact Mass | 1928.93 |
| IUPAC Name | (4S)-5-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid |
| SMILES | CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CS)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O)[C@@H](C)CC |
| InChI | InChI=1S/C80H136N24O25S3/c1-10-39(4)60(74(123)94-49(26-31-131-8)67(116)91-45(18-15-29-88-80(85)86)69(118)100-61(40(5)11-2)75(124)96-51(17-13-14-28-81)78(127)104-30-16-19-55(104)73(122)98-53(79(128)129)33-43-35-87-38-89-43)101-70(119)46(20-23-56(83)107)92-68(117)50(27-32-132-9)95-77(126)63(42(7)106)103-76(125)62(41(6)12-3)102-71(120)52(34-57(84)108)97-72(121)54(36-105)99-66(115)48(22-25-59(111)112)93-65(114)47(21-24-58(109)110)90-64(113)44(82)37-130/h35,38-42,44-55,60-63,105-106,130H,10-34,36-37,81-82H2,1-9H3,(H2,83,107)(H2,84,108)(H,87,89)(H,90,113)(H,91,116)(H,92,117)(H,93,114)(H,94,123)(H,95,126)(H,96,124)(H,97,121)(H,98,122)(H,99,115)(H,100,118)(H,101,119)(H,102,120)(H,103,125)(H,109,110)(H,111,112)(H,128,129)(H4,85,86,88)/t39-,40-,41-,42+,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,60-,61-,62-,63-/m0/s1 |
| InChIKey | NGZYBDIHQCIOPQ-BUIHFNBGSA-N |
| XLogP | -7.86 |
| TPSA | 811.37 Ų |
| H-Bond Donors | 27 |
| H-Bond Acceptors | 29 |
| Rotatable Bonds | 66 |
| Heavy Atoms | 132 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1930.31 |
| LogP ≤ 5 | -7.86 |
| H-Bond Donors ≤ 5 | 27 |
| H-Bond Acceptors ≤ 10 | 29 |
| 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': 'thiol_2', 'substructure': 'N/A'} |
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