C161H242N46O41S2 — CID 171713785
6-amino-2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[2-[[2-[[4-amino-2-[[6-amino-2-[[2-[[1-[6-amino-2-[[6-amino-2-[[2-[[2-[[2-[[1-[1-[5-amino-2-[[5-amino-2-[[2-[[1-[1-[5-carbamimidamido-2-[[4-carboxy-2-[(5-oxopyrrolidine-2-carbonyl)amino]butanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid (PubChem CID 171713785) has the molecular formula C161H242N46O41S2 and a molecular weight of 3542.12 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[2-[[2-[[4-amino-2-[[6-amino-2-[[2-[[1-[6-amino-2-[[6-amino-2-[[2-[[2-[[2-[[1-[1-[5-amino-2-[[5-amino-2-[[2-[[1-[1-[5-carbamimidamido-2-[[4-carboxy-2-[(5-oxopyrrolidine-2-carbonyl)amino]butanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid.
| Compound Name | 6-amino-2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[2-[[2-[[4-amino-2-[[6-amino-2-[[2-[[1-[6-amino-2-[[6-amino-2-[[2-[[2-[[2-[[1-[1-[5-amino-2-[[5-amino-2-[[2-[[1-[1-[5-carbamimidamido-2-[[4-carboxy-2-[(5-oxopyrrolidine-2-carbonyl)amino]butanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid |
|---|---|
| PubChem CID | 171713785 |
| Molecular Formula | C161H242N46O41S2 |
| Molecular Weight | 3542.12 g/mol |
| Exact Mass | 3539.77 |
| IUPAC Name | 6-amino-2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[2-[[2-[[4-amino-2-[[6-amino-2-[[2-[[1-[6-amino-2-[[6-amino-2-[[2-[[2-[[2-[[1-[1-[5-amino-2-[[5-amino-2-[[2-[[1-[1-[5-carbamimidamido-2-[[4-carboxy-2-[(5-oxopyrrolidine-2-carbonyl)amino]butanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid |
| SMILES | [H]/N=C(\N)NCCCC(NC(=O)C(Cc1c[nH]cn1)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(CCC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(CCCN/C(N)=N/[H])NC(=O)C(CCC(=O)O)NC(=O)C1CCC(=O)N1)C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CS)C(=O)NC(CCCCN)C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCCN)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CS)C(=O)NC(CCCCN)C(=O)O)C(C)O |
| InChI | InChI=1S/C161H242N46O41S2/c1-87(2)72-107(195-150(238)120-48-28-68-204(120)157(245)122-50-30-70-206(122)155(243)104(46-26-66-176-161(172)173)187-136(224)102(55-59-128(215)216)184-134(222)100-54-58-127(214)179-100)138(226)185-101(52-56-124(167)211)135(223)188-105(53-57-125(168)212)156(244)207-71-31-51-123(207)158(246)205-69-29-49-121(205)151(239)196-112(77-93-81-174-86-178-93)143(231)182-99(45-25-65-175-160(170)171)133(221)194-114(79-129(217)218)145(233)180-96(40-15-20-60-162)131(219)186-103(43-18-23-63-165)154(242)203-67-27-47-119(203)152(240)201-118(85-250)148(236)183-97(41-16-21-61-163)132(220)193-113(78-126(169)213)144(232)191-108(73-89-32-7-4-8-33-89)139(227)190-109(74-90-34-9-5-10-35-90)140(228)192-111(76-92-80-177-95-39-14-13-38-94(92)95)142(230)181-98(42-17-22-62-164)137(225)202-130(88(3)210)153(241)197-110(75-91-36-11-6-12-37-91)141(229)198-115(82-208)146(234)199-116(83-209)147(235)200-117(84-249)149(237)189-106(159(247)248)44-19-24-64-166/h4-14,32-39,80-81,86-88,96-123,130,177,208-210,249-250H,15-31,40-79,82-85,162-166H2,1-3H3,(H2,167,211)(H2,168,212)(H2,169,213)(H,174,178)(H,179,214)(H,180,233)(H,181,230)(H,182,231)(H,183,236)(H,184,222)(H,185,226)(H,186,219)(H,187,224)(H,188,223)(H,189,237)(H,190,227)(H,191,232)(H,192,228)(H,193,220)(H,194,221)(H,195,238)(H,196,239)(H,197,241)(H,198,229)(H,199,234)(H,200,235)(H,201,240)(H,202,225)(H,215,216)(H,217,218)(H,247,248)(H4,170,171,175)(H4,172,173,176) |
| InChIKey | QNRZTARPWXIKPO-UHFFFAOYSA-N |
| XLogP | -12.94 |
| TPSA | 1400.18 Ų |
| H-Bond Donors | 48 |
| H-Bond Acceptors | 48 |
| Rotatable Bonds | 110 |
| Heavy Atoms | 250 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3542.12 |
| LogP ≤ 5 | -12.94 |
| H-Bond Donors ≤ 5 | 48 |
| H-Bond Acceptors ≤ 10 | 48 |
| 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'} |
|---|