About (3S)-3-[4-[2-[2-[2-[2-[5-[2-[2-[[7-[2-[[1-[2-[2-[2-[2-[4-[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]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethyl-(2-hydroxyethyl)amino]-4-[3-[2-[[1-[2-[2-[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]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethyl-(2-hydroxyethyl)amino]-3-oxopropyl]-4-[(6-methyl-5-oxoheptanoyl)amino]-7-oxoheptanoyl]amino]ethoxy]ethoxymethyl]-3H-1,2,4-triazol-3-yl]ethoxy]ethoxy]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-[2-[2-[5-[2-[2-[[7-[2-[[1-[2-[2-[2-[2-[4-[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]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethyl-(2-hydroxyethyl)amino]-4-[3-[2-[[1-[2-[2-[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]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethyl-(2-hydroxyethyl)amino]-3-oxopropyl]-4-[(6-methyl-5-oxoheptanoyl)amino]-7-oxoheptanoyl]amino]ethoxy]ethoxymethyl]-3H-1,2,4-triazol-3-yl]ethoxy]ethoxy]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 164802090) has the molecular formula C132H188F3N25O32
and a molecular weight of 2694.09 g/mol. Its IUPAC name is (3S)-3-[4-[2-[2-[2-[2-[5-[2-[2-[[7-[2-[[1-[2-[2-[2-[2-[4-[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]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethyl-(2-hydroxyethyl)amino]-4-[3-[2-[[1-[2-[2-[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]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethyl-(2-hydroxyethyl)amino]-3-oxopropyl]-4-[(6-methyl-5-oxoheptanoyl)amino]-7-oxoheptanoyl]amino]ethoxy]ethoxymethyl]-3H-1,2,4-triazol-3-yl]ethoxy]ethoxy]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-[2-[2-[5-[2-[2-[[7-[2-[[1-[2-[2-[2-[2-[4-[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]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethyl-(2-hydroxyethyl)amino]-4-[3-[2-[[1-[2-[2-[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]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethyl-(2-hydroxyethyl)amino]-3-oxopropyl]-4-[(6-methyl-5-oxoheptanoyl)amino]-7-oxoheptanoyl]amino]ethoxy]ethoxymethyl]-3H-1,2,4-triazol-3-yl]ethoxy]ethoxy]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-[2-[2-[5-[2-[2-[[7-[2-[[1-[2-[2-[2-[2-[4-[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]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethyl-(2-hydroxyethyl)amino]-4-[3-[2-[[1-[2-[2-[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]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethyl-(2-hydroxyethyl)amino]-3-oxopropyl]-4-[(6-methyl-5-oxoheptanoyl)amino]-7-oxoheptanoyl]amino]ethoxy]ethoxymethyl]-3H-1,2,4-triazol-3-yl]ethoxy]ethoxy]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 164802090) is (3S)-3-[4-[2-[2-[2-[2-[5-[2-[2-[[7-[2-[[1-[2-[2-[2-[2-[4-[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]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethyl-(2-hydroxyethyl)amino]-4-[3-[2-[[1-[2-[2-[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]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethyl-(2-hydroxyethyl)amino]-3-oxopropyl]-4-[(6-methyl-5-oxoheptanoyl)amino]-7-oxoheptanoyl]amino]ethoxy]ethoxymethyl]-3H-1,2,4-triazol-3-yl]ethoxy]ethoxy]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-[2-[2-[5-[2-[2-[[7-[2-[[1-[2-[2-[2-[2-[4-[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]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethyl-(2-hydroxyethyl)amino]-4-[3-[2-[[1-[2-[2-[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]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethyl-(2-hydroxyethyl)amino]-3-oxopropyl]-4-[(6-methyl-5-oxoheptanoyl)amino]-7-oxoheptanoyl]amino]ethoxy]ethoxymethyl]-3H-1,2,4-triazol-3-yl]ethoxy]ethoxy]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-[2-[2-[5-[2-[2-[[7-[2-[[1-[2-[2-[2-[2-[4-[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]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethyl-(2-hydroxyethyl)amino]-4-[3-[2-[[1-[2-[2-[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]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethyl-(2-hydroxyethyl)amino]-3-oxopropyl]-4-[(6-methyl-5-oxoheptanoyl)amino]-7-oxoheptanoyl]amino]ethoxy]ethoxymethyl]-3H-1,2,4-triazol-3-yl]ethoxy]ethoxy]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)C(=O)CCCC(=O)NC(CCC(=O)NCCOCCOCC1=NC(CCOCCOCCOCCOc2ccc([C@H](CC(=O)O)N3CCN(CCCc4ccc5c(n4)NCCC5)C3=O)cc2F)N=N1)(CCC(=O)N(CCO)CCOCc1cn(CCOCCOCCOCCOc2ccc(C(CC(=O)O)N3CCN(CCCc4ccc5c(n4)NCCC5)C3=O)cc2F)nn1)CCC(=O)N(CCO)CCOCc1cn(CCOCCOCCOCCOc2ccc([C@H](CC(=O)O)N3CCN(CCCc4ccc5c(n4)NCCC5)C3=O)cc2F)nn1.
What is the InChIKey of (3S)-3-[4-[2-[2-[2-[2-[5-[2-[2-[[7-[2-[[1-[2-[2-[2-[2-[4-[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]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethyl-(2-hydroxyethyl)amino]-4-[3-[2-[[1-[2-[2-[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]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethyl-(2-hydroxyethyl)amino]-3-oxopropyl]-4-[(6-methyl-5-oxoheptanoyl)amino]-7-oxoheptanoyl]amino]ethoxy]ethoxymethyl]-3H-1,2,4-triazol-3-yl]ethoxy]ethoxy]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 ULHBJEUMVVKSFZ-QFIAXUPFSA-N. The full InChI is InChI=1S/C132H188F3N25O32/c1-95(2)113(163)16-3-17-120(165)144-132(34-30-119(164)136-40-59-178-76-77-189-94-118-143-117(147-148-118)33-58-177-64-67-181-70-73-184-78-81-190-114-27-21-99(84-107(114)133)110(87-123(168)169)158-47-44-153(129(158)174)41-7-13-102-24-18-96-10-4-37-137-126(96)140-102,35-31-121(166)151(50-56-161)52-60-187-92-105-90-156(149-145-105)54-62-179-65-68-182-71-74-185-79-82-191-115-28-22-100(85-108(115)134)111(88-124(170)171)159-48-45-154(130(159)175)42-8-14-103-25-19-97-11-5-38-138-127(97)141-103)36-32-122(167)152(51-57-162)53-61-188-93-106-91-157(150-146-106)55-63-180-66-69-183-72-75-186-80-83-192-116-29-23-101(86-109(116)135)112(89-125(172)173)160-49-46-155(131(160)176)43-9-15-104-26-20-98-12-6-39-139-128(98)142-104/h18-29,84-86,90-91,95,110-112,117,161-162H,3-17,30-83,87-89,92-94H2,1-2H3,(H,136,164)(H,137,140)(H,138,141)(H,139,142)(H,144,165)(H,168,169)(H,170,171)(H,172,173)/t110-,111-,112?,117?,132?/m0/s1.
What are the key properties of (3S)-3-[4-[2-[2-[2-[2-[5-[2-[2-[[7-[2-[[1-[2-[2-[2-[2-[4-[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]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethyl-(2-hydroxyethyl)amino]-4-[3-[2-[[1-[2-[2-[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]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethyl-(2-hydroxyethyl)amino]-3-oxopropyl]-4-[(6-methyl-5-oxoheptanoyl)amino]-7-oxoheptanoyl]amino]ethoxy]ethoxymethyl]-3H-1,2,4-triazol-3-yl]ethoxy]ethoxy]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-[2-[2-[5-[2-[2-[[7-[2-[[1-[2-[2-[2-[2-[4-[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]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethyl-(2-hydroxyethyl)amino]-4-[3-[2-[[1-[2-[2-[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]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethyl-(2-hydroxyethyl)amino]-3-oxopropyl]-4-[(6-methyl-5-oxoheptanoyl)amino]-7-oxoheptanoyl]amino]ethoxy]ethoxymethyl]-3H-1,2,4-triazol-3-yl]ethoxy]ethoxy]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 2694.09 g/mol, XLogP of 10.29, 100 rotatable bonds, 10 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[2-[2-[2-[2-[5-[2-[2-[[7-[2-[[1-[2-[2-[2-[2-[4-[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]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethyl-(2-hydroxyethyl)amino]-4-[3-[2-[[1-[2-[2-[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]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethyl-(2-hydroxyethyl)amino]-3-oxopropyl]-4-[(6-methyl-5-oxoheptanoyl)amino]-7-oxoheptanoyl]amino]ethoxy]ethoxymethyl]-3H-1,2,4-triazol-3-yl]ethoxy]ethoxy]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 164802090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).