About (3S)-3-[4-[2-[2-[2-[2-[4-[2-[2-[[4-[[5-(tert-butylamino)-5-oxopentanoyl]amino]-7-[2-[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]ethoxy]ethylamino]-4-[3-[2-[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]ethoxy]ethylamino]-3-oxopropyl]-7-oxoheptanoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propanoic acid
(3S)-3-[4-[2-[2-[2-[2-[4-[2-[2-[[4-[[5-(tert-butylamino)-5-oxopentanoyl]amino]-7-[2-[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]ethoxy]ethylamino]-4-[3-[2-[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]ethoxy]ethylamino]-3-oxopropyl]-7-oxoheptanoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propanoic acid (PubChem CID 157428942) has the molecular formula C134H192F3N25O32
and a molecular weight of 2722.15 g/mol. Its IUPAC name is (3S)-3-[4-[2-[2-[2-[2-[4-[2-[2-[[4-[[5-(tert-butylamino)-5-oxopentanoyl]amino]-7-[2-[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]ethoxy]ethylamino]-4-[3-[2-[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]ethoxy]ethylamino]-3-oxopropyl]-7-oxoheptanoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propanoic acid.
Frequently Asked Questions
What is the IUPAC name of (3S)-3-[4-[2-[2-[2-[2-[4-[2-[2-[[4-[[5-(tert-butylamino)-5-oxopentanoyl]amino]-7-[2-[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]ethoxy]ethylamino]-4-[3-[2-[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]ethoxy]ethylamino]-3-oxopropyl]-7-oxoheptanoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propanoic acid?
The IUPAC name of (3S)-3-[4-[2-[2-[2-[2-[4-[2-[2-[[4-[[5-(tert-butylamino)-5-oxopentanoyl]amino]-7-[2-[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]ethoxy]ethylamino]-4-[3-[2-[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]ethoxy]ethylamino]-3-oxopropyl]-7-oxoheptanoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propanoic acid (CID 157428942) is (3S)-3-[4-[2-[2-[2-[2-[4-[2-[2-[[4-[[5-(tert-butylamino)-5-oxopentanoyl]amino]-7-[2-[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]ethoxy]ethylamino]-4-[3-[2-[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]ethoxy]ethylamino]-3-oxopropyl]-7-oxoheptanoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propanoic acid.
What is the SMILES notation for (3S)-3-[4-[2-[2-[2-[2-[4-[2-[2-[[4-[[5-(tert-butylamino)-5-oxopentanoyl]amino]-7-[2-[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]ethoxy]ethylamino]-4-[3-[2-[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]ethoxy]ethylamino]-3-oxopropyl]-7-oxoheptanoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propanoic acid?
The canonical SMILES for (3S)-3-[4-[2-[2-[2-[2-[4-[2-[2-[[4-[[5-(tert-butylamino)-5-oxopentanoyl]amino]-7-[2-[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]ethoxy]ethylamino]-4-[3-[2-[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]ethoxy]ethylamino]-3-oxopropyl]-7-oxoheptanoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propanoic acid is CC(C)(C)NC(=O)CCCC(=O)NC(CCC(=O)NCCOCCOCc1cn(CCOCCOCCOCCOc2ccc([C@H](CC(=O)O)N3CCN(CCCc4ccc5c(n4)CCCC5)C3=O)cc2F)nn1)(CCC(=O)NCCOCCOCc1cn(CCOCCOCCOCCOc2ccc([C@H](CC(=O)O)N3CCN(CCCc4ccc5c(n4)NCCC5)C3=O)cc2F)nn1)CCC(=O)NCCOCCOCc1cn(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-[4-[2-[2-[[4-[[5-(tert-butylamino)-5-oxopentanoyl]amino]-7-[2-[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]ethoxy]ethylamino]-4-[3-[2-[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]ethoxy]ethylamino]-3-oxopropyl]-7-oxoheptanoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propanoic acid?
The InChIKey is BQHJUWHYTZPKKQ-VETRHPKGSA-N. The full InChI is InChI=1S/C134H192F3N25O32/c1-133(2,3)146-123(166)19-6-20-124(167)147-134(36-33-120(163)138-41-56-177-74-77-189-95-107-92-157(151-148-107)53-59-180-62-65-183-68-71-186-80-83-192-117-30-24-101(86-110(117)135)114(89-125(168)169)160-50-47-154(130(160)174)44-9-15-104-27-21-98-12-4-5-18-113(98)143-104,37-34-121(164)139-42-57-178-75-78-190-96-108-93-158(152-149-108)54-60-181-63-66-184-69-72-187-81-84-193-118-31-25-102(87-111(118)136)115(90-126(170)171)161-51-48-155(131(161)175)45-10-16-105-28-22-99-13-7-39-141-128(99)144-105)38-35-122(165)140-43-58-179-76-79-191-97-109-94-159(153-150-109)55-61-182-64-67-185-70-73-188-82-85-194-119-32-26-103(88-112(119)137)116(91-127(172)173)162-52-49-156(132(162)176)46-11-17-106-29-23-100-14-8-40-142-129(100)145-106/h21-32,86-88,92-94,114-116H,4-20,33-85,89-91,95-97H2,1-3H3,(H,138,163)(H,139,164)(H,140,165)(H,141,144)(H,142,145)(H,146,166)(H,147,167)(H,168,169)(H,170,171)(H,172,173)/t114-,115-,116-/m0/s1.
What are the key properties of (3S)-3-[4-[2-[2-[2-[2-[4-[2-[2-[[4-[[5-(tert-butylamino)-5-oxopentanoyl]amino]-7-[2-[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]ethoxy]ethylamino]-4-[3-[2-[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]ethoxy]ethylamino]-3-oxopropyl]-7-oxoheptanoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propanoic acid?
(3S)-3-[4-[2-[2-[2-[2-[4-[2-[2-[[4-[[5-(tert-butylamino)-5-oxopentanoyl]amino]-7-[2-[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]ethoxy]ethylamino]-4-[3-[2-[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]ethoxy]ethylamino]-3-oxopropyl]-7-oxoheptanoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propanoic acid has a molecular weight of 2722.15 g/mol, XLogP of 10.33, 101 rotatable bonds, 10 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[2-[2-[2-[2-[4-[2-[2-[[4-[[5-(tert-butylamino)-5-oxopentanoyl]amino]-7-[2-[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]ethoxy]ethylamino]-4-[3-[2-[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]ethoxy]ethylamino]-3-oxopropyl]-7-oxoheptanoyl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-3-fluorophenyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazolidin-1-yl]propanoic acid is sourced from PubChem (CID 157428942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).