C84H146N24O29S — CID 71593726
(4S)-5-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(3S)-6-carbamimidamido-2-oxohexan-3-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[[2-[[(2R)-2-amino-3-(2-amino-2-oxoethyl)sulfanylpropanoyl]amino]acetyl]amino]-5-oxopentanoic acid (PubChem CID 71593726) has the molecular formula C84H146N24O29S and a molecular weight of 1988.30 g/mol. Its IUPAC name is (4S)-5-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(3S)-6-carbamimidamido-2-oxohexan-3-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[[2-[[(2R)-2-amino-3-(2-amino-2-oxoethyl)sulfanylpropanoyl]amino]acetyl]amino]-5-oxopentanoic acid.
| Compound Name | (4S)-5-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(3S)-6-carbamimidamido-2-oxohexan-3-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[[2-[[(2R)-2-amino-3-(2-amino-2-oxoethyl)sulfanylpropanoyl]amino]acetyl]amino]-5-oxopentanoic acid |
|---|---|
| PubChem CID | 71593726 |
| Molecular Formula | C84H146N24O29S |
| Molecular Weight | 1988.30 g/mol |
| Exact Mass | 1987.04 |
| IUPAC Name | (4S)-5-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(3S)-6-carbamimidamido-2-oxohexan-3-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[[2-[[(2R)-2-amino-3-(2-amino-2-oxoethyl)sulfanylpropanoyl]amino]acetyl]amino]-5-oxopentanoic acid |
| SMILES | [H]/N=C(\N)NCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)CSCC(N)=O)[C@@H](C)CC)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)=O |
| InChI | InChI=1S/C84H146N24O29S/c1-12-42(7)66(81(135)96-48(45(10)109)24-20-32-92-84(90)91)107-79(133)57(36-64(121)122)103-80(134)65(41(5)6)105-73(127)50(22-15-18-30-86)99-77(131)56(35-63(119)120)104-83(137)68(46(11)110)108-74(128)51(23-16-19-31-87)98-72(126)53(26-28-61(115)116)97-69(123)44(9)94-76(130)54(33-40(3)4)101-78(132)55(34-62(117)118)102-71(125)49(21-14-17-29-85)100-82(136)67(43(8)13-2)106-75(129)52(25-27-60(113)114)95-59(112)37-93-70(124)47(88)38-138-39-58(89)111/h40-44,46-57,65-68,110H,12-39,85-88H2,1-11H3,(H2,89,111)(H,93,124)(H,94,130)(H,95,112)(H,96,135)(H,97,123)(H,98,126)(H,99,131)(H,100,136)(H,101,132)(H,102,125)(H,103,134)(H,104,137)(H,105,127)(H,106,129)(H,107,133)(H,108,128)(H,113,114)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H4,90,91,92)/t42-,43-,44-,46+,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,65-,66-,67-,68-/m0/s1 |
| InChIKey | AOFZUSPMJNGEBH-KDIHJVDOSA-N |
| XLogP | -8.49 |
| TPSA | 898.47 Ų |
| H-Bond Donors | 30 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 73 |
| Heavy Atoms | 138 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1988.30 |
| LogP ≤ 5 | -8.49 |
| H-Bond Donors ≤ 5 | 30 |
| H-Bond Acceptors ≤ 10 | 30 |
| 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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