C114H190N32O34 — CID 158647720
(4S)-5-amino-4-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[2-[[(2S)-6-amino-2-[[(2S)-1-[2-[[(2S)-2-[[5-amino-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[6-[2-[1-[[(2S)-1-[[1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[(1-hydroxy-3-oxopropan-2-yl)amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hydrazinyl]-2-(methylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid;ethane (PubChem CID 158647720) has the molecular formula C114H190N32O34 and a molecular weight of 2552.96 g/mol. Its IUPAC name is (4S)-5-amino-4-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[2-[[(2S)-6-amino-2-[[(2S)-1-[2-[[(2S)-2-[[5-amino-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[6-[2-[1-[[(2S)-1-[[1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[(1-hydroxy-3-oxopropan-2-yl)amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hydrazinyl]-2-(methylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid;ethane.
| Compound Name | (4S)-5-amino-4-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[2-[[(2S)-6-amino-2-[[(2S)-1-[2-[[(2S)-2-[[5-amino-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[6-[2-[1-[[(2S)-1-[[1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[(1-hydroxy-3-oxopropan-2-yl)amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hydrazinyl]-2-(methylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid;ethane |
|---|---|
| PubChem CID | 158647720 |
| Molecular Formula | C114H190N32O34 |
| Molecular Weight | 2552.96 g/mol |
| Exact Mass | 2551.41 |
| IUPAC Name | (4S)-5-amino-4-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[2-[[(2S)-6-amino-2-[[(2S)-1-[2-[[(2S)-2-[[5-amino-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[6-[2-[1-[[(2S)-1-[[1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[(1-hydroxy-3-oxopropan-2-yl)amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hydrazinyl]-2-(methylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid;ethane |
| SMILES | CC.[H]/N=C(\N)NCCC[C@H](NC(=O)C(Cc1ccccc1)NC(=O)C(CCCCNNC(Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)NC(CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)NC(C=O)CO)[C@@H](C)O)NC)C(=O)NC(C(=O)N[C@H](C(=O)NC(CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NC(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(N)=O)[C@@H](C)CC)[C@@H](C)O)C(C)C |
| InChI | InChI=1S/C112H184N32O34.C2H6/c1-12-59(6)88(108(175)132-70(33-20-23-45-114)95(162)127-67(91(118)158)38-42-85(154)155)140-99(166)73(37-41-83(116)152)128-92(159)60(7)124-94(161)69(32-19-22-44-113)131-106(173)81-35-26-48-144(81)111(178)61(8)125-100(167)75(49-57(2)3)134-96(163)72(36-40-82(115)151)133-109(176)90(63(10)150)142-107(174)87(58(4)5)139-98(165)71(34-25-46-122-112(119)120)129-102(169)76(50-64-27-15-13-16-28-64)135-93(160)68(121-11)31-21-24-47-123-143-78(51-65-29-17-14-18-30-65)103(170)138-79(55-147)104(171)130-74(39-43-86(156)157)97(164)137-80(56-148)105(172)141-89(62(9)149)110(177)136-77(52-84(117)153)101(168)126-66(53-145)54-146;1-2/h13-18,27-30,53,57-63,66-81,87-90,121,123,143,146-150H,12,19-26,31-52,54-56,113-114H2,1-11H3,(H2,115,151)(H2,116,152)(H2,117,153)(H2,118,158)(H,124,161)(H,125,167)(H,126,168)(H,127,162)(H,128,159)(H,129,169)(H,130,171)(H,131,173)(H,132,175)(H,133,176)(H,134,163)(H,135,160)(H,136,177)(H,137,164)(H,138,170)(H,139,165)(H,140,166)(H,141,172)(H,142,174)(H,154,155)(H,156,157)(H4,119,120,122);1-2H3/t59-,60?,61?,62+,63+,66?,67-,68?,69-,70-,71-,72?,73-,74?,75-,76?,77-,78?,79-,80-,81-,87?,88-,89-,90-;/m0./s1 |
| InChIKey | IBECCBDUPZIIFE-WCLASKKMSA-N |
| XLogP | -12.21 |
| TPSA | 1088.42 Ų |
| H-Bond Donors | 38 |
| H-Bond Acceptors | 38 |
| Rotatable Bonds | 89 |
| Heavy Atoms | 180 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2552.96 |
| LogP ≤ 5 | -12.21 |
| H-Bond Donors ≤ 5 | 38 |
| H-Bond Acceptors ≤ 10 | 38 |
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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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