About (3S)-3-[4-[2-[2-[4-[2-[2-[[7-[2-[2-[[1-[2-[2-[4-[(1S)-2-carboxy-1-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]ethyl]-2-fluorophenoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethylamino]-4-[3-[2-[2-[[1-[2-[2-[4-[(1S)-2-carboxy-1-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]ethyl]-2-fluorophenoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[5-[6-[oxido(propan-2-yl)phosphinothioyl]oxyhexylamino]-5-oxopentanoyl]amino]-7-oxoheptanoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid
(3S)-3-[4-[2-[2-[4-[2-[2-[[7-[2-[2-[[1-[2-[2-[4-[(1S)-2-carboxy-1-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]ethyl]-2-fluorophenoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethylamino]-4-[3-[2-[2-[[1-[2-[2-[4-[(1S)-2-carboxy-1-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]ethyl]-2-fluorophenoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[5-[6-[oxido(propan-2-yl)phosphinothioyl]oxyhexylamino]-5-oxopentanoyl]amino]-7-oxoheptanoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid (PubChem CID 164802011) has the molecular formula C126H177F3N26O28PS-
and a molecular weight of 2623.99 g/mol. Its IUPAC name is (3S)-3-[4-[2-[2-[4-[2-[2-[[7-[2-[2-[[1-[2-[2-[4-[(1S)-2-carboxy-1-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]ethyl]-2-fluorophenoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethylamino]-4-[3-[2-[2-[[1-[2-[2-[4-[(1S)-2-carboxy-1-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]ethyl]-2-fluorophenoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[5-[6-[oxido(propan-2-yl)phosphinothioyl]oxyhexylamino]-5-oxopentanoyl]amino]-7-oxoheptanoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid.
Frequently Asked Questions
What is the IUPAC name of (3S)-3-[4-[2-[2-[4-[2-[2-[[7-[2-[2-[[1-[2-[2-[4-[(1S)-2-carboxy-1-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]ethyl]-2-fluorophenoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethylamino]-4-[3-[2-[2-[[1-[2-[2-[4-[(1S)-2-carboxy-1-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]ethyl]-2-fluorophenoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[5-[6-[oxido(propan-2-yl)phosphinothioyl]oxyhexylamino]-5-oxopentanoyl]amino]-7-oxoheptanoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid?
The IUPAC name of (3S)-3-[4-[2-[2-[4-[2-[2-[[7-[2-[2-[[1-[2-[2-[4-[(1S)-2-carboxy-1-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]ethyl]-2-fluorophenoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethylamino]-4-[3-[2-[2-[[1-[2-[2-[4-[(1S)-2-carboxy-1-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]ethyl]-2-fluorophenoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[5-[6-[oxido(propan-2-yl)phosphinothioyl]oxyhexylamino]-5-oxopentanoyl]amino]-7-oxoheptanoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid (CID 164802011) is (3S)-3-[4-[2-[2-[4-[2-[2-[[7-[2-[2-[[1-[2-[2-[4-[(1S)-2-carboxy-1-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]ethyl]-2-fluorophenoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethylamino]-4-[3-[2-[2-[[1-[2-[2-[4-[(1S)-2-carboxy-1-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]ethyl]-2-fluorophenoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[5-[6-[oxido(propan-2-yl)phosphinothioyl]oxyhexylamino]-5-oxopentanoyl]amino]-7-oxoheptanoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid.
What is the SMILES notation for (3S)-3-[4-[2-[2-[4-[2-[2-[[7-[2-[2-[[1-[2-[2-[4-[(1S)-2-carboxy-1-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]ethyl]-2-fluorophenoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethylamino]-4-[3-[2-[2-[[1-[2-[2-[4-[(1S)-2-carboxy-1-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]ethyl]-2-fluorophenoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[5-[6-[oxido(propan-2-yl)phosphinothioyl]oxyhexylamino]-5-oxopentanoyl]amino]-7-oxoheptanoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid?
The canonical SMILES for (3S)-3-[4-[2-[2-[4-[2-[2-[[7-[2-[2-[[1-[2-[2-[4-[(1S)-2-carboxy-1-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]ethyl]-2-fluorophenoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethylamino]-4-[3-[2-[2-[[1-[2-[2-[4-[(1S)-2-carboxy-1-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]ethyl]-2-fluorophenoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[5-[6-[oxido(propan-2-yl)phosphinothioyl]oxyhexylamino]-5-oxopentanoyl]amino]-7-oxoheptanoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid is CC(C)P([O-])(=S)OCCCCCCNC(=O)CCCC(=O)NC(CCC(=O)NCCOCCOCc1cn(CCOCCOc2ccc([C@H](CC(=O)O)N3CCN(CCCc4ccc5c(n4)NCCC5)C3=O)cc2F)nn1)(CCC(=O)NCCOCCOCc1cn(CCOCCOc2ccc([C@H](CC(=O)O)N3CCN(CCCc4ccc5c(n4)NCCC5)C3=O)cc2F)nn1)CCC(=O)NCCOCCOCc1cn(CCOCCOc2ccc([C@H](CC(=O)O)N3CCN(CCCc4ccc5c(n4)NCCC5)C3=O)cc2F)nn1.
What is the InChIKey of (3S)-3-[4-[2-[2-[4-[2-[2-[[7-[2-[2-[[1-[2-[2-[4-[(1S)-2-carboxy-1-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]ethyl]-2-fluorophenoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethylamino]-4-[3-[2-[2-[[1-[2-[2-[4-[(1S)-2-carboxy-1-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]ethyl]-2-fluorophenoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[5-[6-[oxido(propan-2-yl)phosphinothioyl]oxyhexylamino]-5-oxopentanoyl]amino]-7-oxoheptanoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid?
The InChIKey is FCHWRZUOONHSGY-PYYMDCAUSA-M. The full InChI is InChI=1S/C126H178F3N26O28PS/c1-90(2)184(170,185)183-59-6-4-3-5-40-130-112(156)20-7-21-116(160)140-126(37-34-113(157)131-44-60-171-66-69-177-87-100-84-150(144-141-100)56-63-174-72-75-180-109-31-25-94(78-103(109)127)106(81-117(161)162)153-53-50-147(123(153)167)47-11-17-97-28-22-91-14-8-41-134-120(91)137-97,38-35-114(158)132-45-61-172-67-70-178-88-101-85-151(145-142-101)57-64-175-73-76-181-110-32-26-95(79-104(110)128)107(82-118(163)164)154-54-51-148(124(154)168)48-12-18-98-29-23-92-15-9-42-135-121(92)138-98)39-36-115(159)133-46-62-173-68-71-179-89-102-86-152(146-143-102)58-65-176-74-77-182-111-33-27-96(80-105(111)129)108(83-119(165)166)155-55-52-149(125(155)169)49-13-19-99-30-24-93-16-10-43-136-122(93)139-99/h22-33,78-80,84-86,90,106-108H,3-21,34-77,81-83,87-89H2,1-2H3,(H,130,156)(H,131,157)(H,132,158)(H,133,159)(H,134,137)(H,135,138)(H,136,139)(H,140,160)(H,161,162)(H,163,164)(H,165,166)(H,170,185)/p-1/t106-,107-,108-,184?/m0/s1.
What are the key properties of (3S)-3-[4-[2-[2-[4-[2-[2-[[7-[2-[2-[[1-[2-[2-[4-[(1S)-2-carboxy-1-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]ethyl]-2-fluorophenoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethylamino]-4-[3-[2-[2-[[1-[2-[2-[4-[(1S)-2-carboxy-1-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]ethyl]-2-fluorophenoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[5-[6-[oxido(propan-2-yl)phosphinothioyl]oxyhexylamino]-5-oxopentanoyl]amino]-7-oxoheptanoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid?
(3S)-3-[4-[2-[2-[4-[2-[2-[[7-[2-[2-[[1-[2-[2-[4-[(1S)-2-carboxy-1-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]ethyl]-2-fluorophenoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethylamino]-4-[3-[2-[2-[[1-[2-[2-[4-[(1S)-2-carboxy-1-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]ethyl]-2-fluorophenoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[5-[6-[oxido(propan-2-yl)phosphinothioyl]oxyhexylamino]-5-oxopentanoyl]amino]-7-oxoheptanoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid has a molecular weight of 2623.99 g/mol, XLogP of 10.57, 92 rotatable bonds, 11 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[2-[2-[4-[2-[2-[[7-[2-[2-[[1-[2-[2-[4-[(1S)-2-carboxy-1-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]ethyl]-2-fluorophenoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethylamino]-4-[3-[2-[2-[[1-[2-[2-[4-[(1S)-2-carboxy-1-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]ethyl]-2-fluorophenoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[5-[6-[oxido(propan-2-yl)phosphinothioyl]oxyhexylamino]-5-oxopentanoyl]amino]-7-oxoheptanoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid is sourced from PubChem (CID 164802011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).