About 9H-fluoren-9-ylmethyl N-[(2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[(7-amino-4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-[[(2S)-1-[bis[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-5-[[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]carbamate
9H-fluoren-9-ylmethyl N-[(2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[(7-amino-4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-[[(2S)-1-[bis[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-5-[[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]carbamate (PubChem CID 176791306) has the molecular formula C148H220FN17O44S
and a molecular weight of 2992.53 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[(7-amino-4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-[[(2S)-1-[bis[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-5-[[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]carbamate.
Frequently Asked Questions
What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[(7-amino-4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-[[(2S)-1-[bis[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-5-[[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[(7-amino-4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-[[(2S)-1-[bis[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-5-[[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]carbamate (CID 176791306) is 9H-fluoren-9-ylmethyl N-[(2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[(7-amino-4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-[[(2S)-1-[bis[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-5-[[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[(7-amino-4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-[[(2S)-1-[bis[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-5-[[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[(7-amino-4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-[[(2S)-1-[bis[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-5-[[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]carbamate is CCCCc1nc2c(N)nc3cc(C)sc3c2n1CC1CCN(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)N[C@@H](CCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)NCOCC(=O)N[C@H]2CCc3c(C)c(F)cc4nc5c(c2c34)Cn2c-5cc3c(c2=O)COC(=O)[C@]3(O)CC)C(=O)N(CCOCCOCCOCCOCCOCCOCCOCCOCCOC)CCOCCOCCOCCOCCOCCOCCOCCOCCOC)CC1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[(7-amino-4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-[[(2S)-1-[bis[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-5-[[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]carbamate?
The InChIKey is ITTKLIUUSVNYOG-UGFYTQPQSA-N. The full InChI is InChI=1S/C148H220FN17O44S/c1-7-9-26-128-162-138-139(140-125(159-141(138)150)94-107(3)211-140)166(128)101-110-31-35-163(36-32-110)37-41-183-49-53-189-61-65-195-73-77-201-85-91-207-93-92-206-88-84-200-76-72-194-64-60-188-52-48-182-40-33-130(168)151-34-18-17-25-122(161-147(178)210-103-117-114-23-15-13-21-112(114)113-22-14-16-24-115(113)117)143(174)160-123(145(176)164(38-42-184-50-54-190-62-66-196-74-78-202-86-89-204-82-80-198-70-68-192-58-56-186-46-44-180-5)39-43-185-51-55-191-63-67-197-75-79-203-87-90-205-83-81-199-71-69-193-59-57-187-47-45-181-6)29-30-129(167)152-98-131(169)153-100-133(171)157-126(95-109-19-11-10-12-20-109)142(173)154-99-132(170)155-106-208-105-134(172)156-121-28-27-111-108(4)120(149)97-124-135(111)136(121)116-102-165-127(137(116)158-124)96-119-118(144(165)175)104-209-146(177)148(119,179)8-2/h10-16,19-24,94,96-97,110,117,121-123,126,179H,7-9,17-18,25-93,95,98-106H2,1-6H3,(H2,150,159)(H,151,168)(H,152,167)(H,153,169)(H,154,173)(H,155,170)(H,156,172)(H,157,171)(H,160,174)(H,161,178)/t121-,122-,123-,126-,148-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[(7-amino-4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-[[(2S)-1-[bis[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-5-[[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]carbamate?
9H-fluoren-9-ylmethyl N-[(2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[(7-amino-4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-[[(2S)-1-[bis[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-5-[[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]carbamate has a molecular weight of 2992.53 g/mol, XLogP of 6.80, 122 rotatable bonds, 11 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[(7-amino-4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-[[(2S)-1-[bis[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-5-[[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 176791306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).