C86H137N29O36 — CID 175922983
(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-1-[2-[[(2S,4R)-1-[(2S,3R)-2-[[2-[[(2S,4R)-1-[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoic acid (PubChem CID 175922983) has the molecular formula C86H137N29O36 and a molecular weight of 2153.21 g/mol. Its IUPAC name is (2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-1-[2-[[(2S,4R)-1-[(2S,3R)-2-[[2-[[(2S,4R)-1-[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoic acid.
| Compound Name | (2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-1-[2-[[(2S,4R)-1-[(2S,3R)-2-[[2-[[(2S,4R)-1-[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoic acid |
|---|---|
| PubChem CID | 175922983 |
| Molecular Formula | C86H137N29O36 |
| Molecular Weight | 2153.21 g/mol |
| Exact Mass | 2151.98 |
| IUPAC Name | (2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-1-[2-[[(2S,4R)-1-[(2S,3R)-2-[[2-[[(2S,4R)-1-[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoic acid |
| SMILES | [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)CN)[C@@H](C)O)[C@@H](C)CC)C(=O)O |
| InChI | InChI=1S/C86H137N29O36/c1-6-38(2)68(80(145)101-39(3)70(135)93-26-61(127)102-46(14-16-58(89)124)73(138)107-47(85(150)151)10-7-17-92-86(90)91)109-64(130)29-94-71(136)45(13-15-57(88)123)106-79(144)53-12-8-18-111(53)66(132)31-99-78(143)56-22-44(122)34-115(56)84(149)69(41(5)119)110-65(131)30-98-77(142)55-21-43(121)33-114(55)83(148)51(37-118)105-63(129)28-97-76(141)54-20-42(120)32-113(54)81(146)40(4)100-60(126)25-95-72(137)48(23-67(133)134)108-74(139)49(35-116)103-62(128)27-96-75(140)52-11-9-19-112(52)82(147)50(36-117)104-59(125)24-87/h38-56,68-69,116-122H,6-37,87H2,1-5H3,(H2,88,123)(H2,89,124)(H,93,135)(H,94,136)(H,95,137)(H,96,140)(H,97,141)(H,98,142)(H,99,143)(H,100,126)(H,101,145)(H,102,127)(H,103,128)(H,104,125)(H,105,129)(H,106,144)(H,107,138)(H,108,139)(H,109,130)(H,110,131)(H,133,134)(H,150,151)(H4,90,91,92)/t38-,39-,40-,41+,42+,43+,44+,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,68-,69-/m0/s1 |
| InChIKey | VNTTVQJNVVZFHN-RRXFZYELSA-N |
| XLogP | -21.24 |
| TPSA | 1015.66 Ų |
| H-Bond Donors | 33 |
| H-Bond Acceptors | 36 |
| Rotatable Bonds | 60 |
| Heavy Atoms | 151 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2153.21 |
| LogP ≤ 5 | -21.24 |
| H-Bond Donors ≤ 5 | 33 |
| H-Bond Acceptors ≤ 10 | 36 |
| 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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