1-[(4S,5R)-5-amino-4-[(2R,4R,5S)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]-3-[3-(trifluoromethyl)phenyl]urea;tert-butyl 4-amino-5-[[(3R,4R)-4-[(2R,4R,5S)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-2-[(4-methoxyphenyl)methoxymethyl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-3-yl]amino]-5-oxopentanoate;tert-butyl 5-[[(3R,4R)-4-[(2R,4R,5S)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-2-[(4-methoxyphenyl)methoxymethyl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-3-yl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate;2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

C237H262F18N18O53 — CID 159389162

IUPAC1-[(4S,5R)-5-amino-4-[(2R,4R,5S)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]-3-[3-(trifluoromethyl)phenyl]urea;tert-butyl 4-amino-5-[[(3R,4R)-4-[(2R,4R,5S)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-2-[(4-methoxyphenyl)methoxymethyl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-3-yl]amino]-5-oxopentanoate;tert-butyl 5-[[(3R,4R)-4-[(2R,4R,5S)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-2-[(4-methoxyphenyl)methoxymethyl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-3-yl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate;2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.COc1ccc(COCC2O[C@@H](O[C@@H]3C(NC(=O)Nc4cccc(C(F)(F)F)c4)COC(COCc4ccc(OC)cc4)[C@@H]3N)C(NC(=O)Nc3cccc(C(F)(F)F)c3)[C@@H](OCc3ccc(OC)cc3)[C@@H]2OCc2ccc(OC)cc2)cc1.COc1ccc(COCC2O[C@@H](O[C@@H]3C(NC(=O)Nc4cccc(C(F)(F)F)c4)COC(COCc4ccc(OC)cc4)[C@@H]3NC(=O)C(CCC(=O)OC(C)(C)C)NC(=O)OCC3c4ccccc4-c4ccccc43)C(NC(=O)Nc3cccc(C(F)(F)F)c3)[C@@H](OCc3ccc(OC)cc3)[C@@H]2OCc2ccc(OC)cc2)cc1.COc1ccc(COCC2O[C@@H](O[C@@H]3C(NC(=O)Nc4cccc(C(F)(F)F)c4)COC(COCc4ccc(OC)cc4)[C@@H]3NC(=O)C(N)CCC(=O)OC(C)(C)C)C(NC(=O)Nc3cccc(C(F)(F)F)c3)[C@@H](OCc3ccc(OC)cc3)[C@@H]2OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C84H90F6N6O18.C69H80F6N6O16.C60H65F6N5O13.C24H27NO6/c1-82(2,3)114-71(97)39-38-67(94-81(101)111-46-66-64-20-10-8-18-62(64)63-19-9-11-21-65(63)66)77(98)95-72-69(48-106-42-50-22-30-58(102-4)31-23-50)108-47-68(93-79(99)91-56-16-12-14-54(40-56)83(85,86)87)74(72)113-78-73(96-80(100)92-57-17-13-15-55(41-57)84(88,89)90)76(110-45-53-28-36-61(105-7)37-29-53)75(109-44-52-26-34-60(104-6)35-27-52)70(112-78)49-107-43-51-24-32-59(103-5)33-25-51;1-67(2,3)97-57(82)31-30-53(76)63(83)80-58-55(39-90-34-41-14-22-49(86-4)23-15-41)92-38-54(79-65(84)77-47-12-8-10-45(32-47)68(70,71)72)60(58)96-64-59(81-66(85)78-48-13-9-11-46(33-48)69(73,74)75)62(94-37-44-20-28-52(89-7)29-21-44)61(93-36-43-18-26-51(88-6)27-19-43)56(95-64)40-91-35-42-16-24-50(87-5)25-17-42;1-74-44-19-11-36(12-20-44)29-78-34-49-51(67)53(48(33-80-49)70-57(72)68-42-9-5-7-40(27-42)59(61,62)63)84-56-52(71-58(73)69-43-10-6-8-41(28-43)60(64,65)66)55(82-32-39-17-25-47(77-4)26-18-39)54(81-31-38-15-23-46(76-3)24-16-38)50(83-56)35-79-30-37-13-21-45(75-2)22-14-37;1-24(2,3)31-21(26)13-12-20(22(27)28)25-23(29)30-14-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h8-37,40-41,66-70,72-76,78H,38-39,42-49H2,1-7H3,(H,94,101)(H,95,98)(H2,91,93,99)(H2,92,96,100);8-29,32-33,53-56,58-62,64H,30-31,34-40,76H2,1-7H3,(H,80,83)(H2,77,79,84)(H2,78,81,85);5-28,48-56H,29-35,67H2,1-4H3,(H2,68,70,72)(H2,69,71,73);4-11,19-20H,12-14H2,1-3H3,(H,25,29)(H,27,28)/t67?,68?,69?,70?,72-,73?,74+,75+,76+,78-;53?,54?,55?,56?,58-,59?,60+,61+,62+,64-;48?,49?,50?,51-,52?,53+,54+,55+,56-;/m000./s1
InChIKeyLLWUMONVQNWULS-BDVWRITDSA-N
MW4552.74 g/mol
LogP38.53
Rot. Bonds92

About 1-[(4S,5R)-5-amino-4-[(2R,4R,5S)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]-3-[3-(trifluoromethyl)phenyl]urea;tert-butyl 4-amino-5-[[(3R,4R)-4-[(2R,4R,5S)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-2-[(4-methoxyphenyl)methoxymethyl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-3-yl]amino]-5-oxopentanoate;tert-butyl 5-[[(3R,4R)-4-[(2R,4R,5S)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-2-[(4-methoxyphenyl)methoxymethyl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-3-yl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate;2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

1-[(4S,5R)-5-amino-4-[(2R,4R,5S)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]-3-[3-(trifluoromethyl)phenyl]urea;tert-butyl 4-amino-5-[[(3R,4R)-4-[(2R,4R,5S)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-2-[(4-methoxyphenyl)methoxymethyl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-3-yl]amino]-5-oxopentanoate;tert-butyl 5-[[(3R,4R)-4-[(2R,4R,5S)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-2-[(4-methoxyphenyl)methoxymethyl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-3-yl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate;2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (PubChem CID 159389162) has the molecular formula C237H262F18N18O53 and a molecular weight of 4552.74 g/mol. Its IUPAC name is 1-[(4S,5R)-5-amino-4-[(2R,4R,5S)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]-3-[3-(trifluoromethyl)phenyl]urea;tert-butyl 4-amino-5-[[(3R,4R)-4-[(2R,4R,5S)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-2-[(4-methoxyphenyl)methoxymethyl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-3-yl]amino]-5-oxopentanoate;tert-butyl 5-[[(3R,4R)-4-[(2R,4R,5S)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-2-[(4-methoxyphenyl)methoxymethyl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-3-yl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate;2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name1-[(4S,5R)-5-amino-4-[(2R,4R,5S)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]-3-[3-(trifluoromethyl)phenyl]urea;tert-butyl 4-amino-5-[[(3R,4R)-4-[(2R,4R,5S)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-2-[(4-methoxyphenyl)methoxymethyl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-3-yl]amino]-5-oxopentanoate;tert-butyl 5-[[(3R,4R)-4-[(2R,4R,5S)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-2-[(4-methoxyphenyl)methoxymethyl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-3-yl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate;2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
PubChem CID159389162
Molecular FormulaC237H262F18N18O53
Molecular Weight4552.74 g/mol
Exact Mass4549.81
IUPAC Name1-[(4S,5R)-5-amino-4-[(2R,4R,5S)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]-3-[3-(trifluoromethyl)phenyl]urea;tert-butyl 4-amino-5-[[(3R,4R)-4-[(2R,4R,5S)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-2-[(4-methoxyphenyl)methoxymethyl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-3-yl]amino]-5-oxopentanoate;tert-butyl 5-[[(3R,4R)-4-[(2R,4R,5S)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-2-[(4-methoxyphenyl)methoxymethyl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-3-yl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate;2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.COc1ccc(COCC2O[C@@H](O[C@@H]3C(NC(=O)Nc4cccc(C(F)(F)F)c4)COC(COCc4ccc(OC)cc4)[C@@H]3N)C(NC(=O)Nc3cccc(C(F)(F)F)c3)[C@@H](OCc3ccc(OC)cc3)[C@@H]2OCc2ccc(OC)cc2)cc1.COc1ccc(COCC2O[C@@H](O[C@@H]3C(NC(=O)Nc4cccc(C(F)(F)F)c4)COC(COCc4ccc(OC)cc4)[C@@H]3NC(=O)C(CCC(=O)OC(C)(C)C)NC(=O)OCC3c4ccccc4-c4ccccc43)C(NC(=O)Nc3cccc(C(F)(F)F)c3)[C@@H](OCc3ccc(OC)cc3)[C@@H]2OCc2ccc(OC)cc2)cc1.COc1ccc(COCC2O[C@@H](O[C@@H]3C(NC(=O)Nc4cccc(C(F)(F)F)c4)COC(COCc4ccc(OC)cc4)[C@@H]3NC(=O)C(N)CCC(=O)OC(C)(C)C)C(NC(=O)Nc3cccc(C(F)(F)F)c3)[C@@H](OCc3ccc(OC)cc3)[C@@H]2OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C84H90F6N6O18.C69H80F6N6O16.C60H65F6N5O13.C24H27NO6/c1-82(2,3)114-71(97)39-38-67(94-81(101)111-46-66-64-20-10-8-18-62(64)63-19-9-11-21-65(63)66)77(98)95-72-69(48-106-42-50-22-30-58(102-4)31-23-50)108-47-68(93-79(99)91-56-16-12-14-54(40-56)83(85,86)87)74(72)113-78-73(96-80(100)92-57-17-13-15-55(41-57)84(88,89)90)76(110-45-53-28-36-61(105-7)37-29-53)75(109-44-52-26-34-60(104-6)35-27-52)70(112-78)49-107-43-51-24-32-59(103-5)33-25-51;1-67(2,3)97-57(82)31-30-53(76)63(83)80-58-55(39-90-34-41-14-22-49(86-4)23-15-41)92-38-54(79-65(84)77-47-12-8-10-45(32-47)68(70,71)72)60(58)96-64-59(81-66(85)78-48-13-9-11-46(33-48)69(73,74)75)62(94-37-44-20-28-52(89-7)29-21-44)61(93-36-43-18-26-51(88-6)27-19-43)56(95-64)40-91-35-42-16-24-50(87-5)25-17-42;1-74-44-19-11-36(12-20-44)29-78-34-49-51(67)53(48(33-80-49)70-57(72)68-42-9-5-7-40(27-42)59(61,62)63)84-56-52(71-58(73)69-43-10-6-8-41(28-43)60(64,65)66)55(82-32-39-17-25-47(77-4)26-18-39)54(81-31-38-15-23-46(76-3)24-16-38)50(83-56)35-79-30-37-13-21-45(75-2)22-14-37;1-24(2,3)31-21(26)13-12-20(22(27)28)25-23(29)30-14-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h8-37,40-41,66-70,72-76,78H,38-39,42-49H2,1-7H3,(H,94,101)(H,95,98)(H2,91,93,99)(H2,92,96,100);8-29,32-33,53-56,58-62,64H,30-31,34-40,76H2,1-7H3,(H,80,83)(H2,77,79,84)(H2,78,81,85);5-28,48-56H,29-35,67H2,1-4H3,(H2,68,70,72)(H2,69,71,73);4-11,19-20H,12-14H2,1-3H3,(H,25,29)(H,27,28)/t67?,68?,69?,70?,72-,73?,74+,75+,76+,78-;53?,54?,55?,56?,58-,59?,60+,61+,62+,64-;48?,49?,50?,51-,52?,53+,54+,55+,56-;/m000./s1
InChIKeyLLWUMONVQNWULS-BDVWRITDSA-N
XLogP38.53
TPSA854.47 Ų
H-Bond Donors19
H-Bond Acceptors54
Rotatable Bonds92
Heavy Atoms326
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004552.74
LogP ≤ 538.53
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1054

Analyze 1-[(4S,5R)-5-amino-4-[(2R,4R,5S)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]-3-[3-(trifluoromethyl)phenyl]urea;tert-butyl 4-amino-5-[[(3R,4R)-4-[(2R,4R,5S)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-2-[(4-methoxyphenyl)methoxymethyl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-3-yl]amino]-5-oxopentanoate;tert-butyl 5-[[(3R,4R)-4-[(2R,4R,5S)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-2-[(4-methoxyphenyl)methoxymethyl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-3-yl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate;2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid with MolForge

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Related Compounds

1-[(4R,5R)-5-azido-4-[(2R,4R,5R)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 91130418
(2S)-2-amino-N-[(3R,4R)-4-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-2-(hydroxymethyl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-3-yl]butanamide
CID 88909143
2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;hydrate
CID 71317335
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanoate
CID 10819418
tert-butyl (4S)-5-(4-chloroanilino)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate
CID 172686859
tert-butyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2S,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanoate
CID 10629367
1-O-tert-butyl 4-O-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate
CID 15487815
(2S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 87656605
[(2R,3S,4R,5R,6R)-6-[(1R,2R,3R,5R,6S)-2-[(4-methoxyphenyl)methoxy]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 177450937
tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(trifluoromethyl)phenyl]propanoate
CID 155695350
tert-butyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(2-hydroxyethylamino)-5-oxopentanoate
CID 101272497
[(3S,4S,6S)-6-[(3S,4R,6R)-6-[(3S,4R,6R)-6-[(3S,4R,6S)-5-azido-6-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate;tert-butyl (4S)-5-[[(2S,4R,5S)-5-[(2R,4R,5S)-5-[(2R,4R,5S)-5-[(2S,4S,5S)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-6-(phenylmethoxymethyl)oxan-3-yl]amino]-4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxohexanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxopentanoate
CID 161288320

Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5R)-5-amino-4-[(2R,4R,5S)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]-3-[3-(trifluoromethyl)phenyl]urea;tert-butyl 4-amino-5-[[(3R,4R)-4-[(2R,4R,5S)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-2-[(4-methoxyphenyl)methoxymethyl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-3-yl]amino]-5-oxopentanoate;tert-butyl 5-[[(3R,4R)-4-[(2R,4R,5S)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-2-[(4-methoxyphenyl)methoxymethyl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-3-yl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate;2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The IUPAC name of 1-[(4S,5R)-5-amino-4-[(2R,4R,5S)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]-3-[3-(trifluoromethyl)phenyl]urea;tert-butyl 4-amino-5-[[(3R,4R)-4-[(2R,4R,5S)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-2-[(4-methoxyphenyl)methoxymethyl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-3-yl]amino]-5-oxopentanoate;tert-butyl 5-[[(3R,4R)-4-[(2R,4R,5S)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-2-[(4-methoxyphenyl)methoxymethyl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-3-yl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate;2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (CID 159389162) is 1-[(4S,5R)-5-amino-4-[(2R,4R,5S)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]-3-[3-(trifluoromethyl)phenyl]urea;tert-butyl 4-amino-5-[[(3R,4R)-4-[(2R,4R,5S)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-2-[(4-methoxyphenyl)methoxymethyl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-3-yl]amino]-5-oxopentanoate;tert-butyl 5-[[(3R,4R)-4-[(2R,4R,5S)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-2-[(4-methoxyphenyl)methoxymethyl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-3-yl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate;2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.
What is the SMILES notation for 1-[(4S,5R)-5-amino-4-[(2R,4R,5S)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]-3-[3-(trifluoromethyl)phenyl]urea;tert-butyl 4-amino-5-[[(3R,4R)-4-[(2R,4R,5S)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-2-[(4-methoxyphenyl)methoxymethyl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-3-yl]amino]-5-oxopentanoate;tert-butyl 5-[[(3R,4R)-4-[(2R,4R,5S)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-2-[(4-methoxyphenyl)methoxymethyl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-3-yl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate;2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The canonical SMILES for 1-[(4S,5R)-5-amino-4-[(2R,4R,5S)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]-3-[3-(trifluoromethyl)phenyl]urea;tert-butyl 4-amino-5-[[(3R,4R)-4-[(2R,4R,5S)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-2-[(4-methoxyphenyl)methoxymethyl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-3-yl]amino]-5-oxopentanoate;tert-butyl 5-[[(3R,4R)-4-[(2R,4R,5S)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-2-[(4-methoxyphenyl)methoxymethyl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-3-yl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate;2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.COc1ccc(COCC2O[C@@H](O[C@@H]3C(NC(=O)Nc4cccc(C(F)(F)F)c4)COC(COCc4ccc(OC)cc4)[C@@H]3N)C(NC(=O)Nc3cccc(C(F)(F)F)c3)[C@@H](OCc3ccc(OC)cc3)[C@@H]2OCc2ccc(OC)cc2)cc1.COc1ccc(COCC2O[C@@H](O[C@@H]3C(NC(=O)Nc4cccc(C(F)(F)F)c4)COC(COCc4ccc(OC)cc4)[C@@H]3NC(=O)C(CCC(=O)OC(C)(C)C)NC(=O)OCC3c4ccccc4-c4ccccc43)C(NC(=O)Nc3cccc(C(F)(F)F)c3)[C@@H](OCc3ccc(OC)cc3)[C@@H]2OCc2ccc(OC)cc2)cc1.COc1ccc(COCC2O[C@@H](O[C@@H]3C(NC(=O)Nc4cccc(C(F)(F)F)c4)COC(COCc4ccc(OC)cc4)[C@@H]3NC(=O)C(N)CCC(=O)OC(C)(C)C)C(NC(=O)Nc3cccc(C(F)(F)F)c3)[C@@H](OCc3ccc(OC)cc3)[C@@H]2OCc2ccc(OC)cc2)cc1.
What is the InChIKey of 1-[(4S,5R)-5-amino-4-[(2R,4R,5S)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]-3-[3-(trifluoromethyl)phenyl]urea;tert-butyl 4-amino-5-[[(3R,4R)-4-[(2R,4R,5S)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-2-[(4-methoxyphenyl)methoxymethyl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-3-yl]amino]-5-oxopentanoate;tert-butyl 5-[[(3R,4R)-4-[(2R,4R,5S)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-2-[(4-methoxyphenyl)methoxymethyl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-3-yl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate;2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The InChIKey is LLWUMONVQNWULS-BDVWRITDSA-N. The full InChI is InChI=1S/C84H90F6N6O18.C69H80F6N6O16.C60H65F6N5O13.C24H27NO6/c1-82(2,3)114-71(97)39-38-67(94-81(101)111-46-66-64-20-10-8-18-62(64)63-19-9-11-21-65(63)66)77(98)95-72-69(48-106-42-50-22-30-58(102-4)31-23-50)108-47-68(93-79(99)91-56-16-12-14-54(40-56)83(85,86)87)74(72)113-78-73(96-80(100)92-57-17-13-15-55(41-57)84(88,89)90)76(110-45-53-28-36-61(105-7)37-29-53)75(109-44-52-26-34-60(104-6)35-27-52)70(112-78)49-107-43-51-24-32-59(103-5)33-25-51;1-67(2,3)97-57(82)31-30-53(76)63(83)80-58-55(39-90-34-41-14-22-49(86-4)23-15-41)92-38-54(79-65(84)77-47-12-8-10-45(32-47)68(70,71)72)60(58)96-64-59(81-66(85)78-48-13-9-11-46(33-48)69(73,74)75)62(94-37-44-20-28-52(89-7)29-21-44)61(93-36-43-18-26-51(88-6)27-19-43)56(95-64)40-91-35-42-16-24-50(87-5)25-17-42;1-74-44-19-11-36(12-20-44)29-78-34-49-51(67)53(48(33-80-49)70-57(72)68-42-9-5-7-40(27-42)59(61,62)63)84-56-52(71-58(73)69-43-10-6-8-41(28-43)60(64,65)66)55(82-32-39-17-25-47(77-4)26-18-39)54(81-31-38-15-23-46(76-3)24-16-38)50(83-56)35-79-30-37-13-21-45(75-2)22-14-37;1-24(2,3)31-21(26)13-12-20(22(27)28)25-23(29)30-14-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h8-37,40-41,66-70,72-76,78H,38-39,42-49H2,1-7H3,(H,94,101)(H,95,98)(H2,91,93,99)(H2,92,96,100);8-29,32-33,53-56,58-62,64H,30-31,34-40,76H2,1-7H3,(H,80,83)(H2,77,79,84)(H2,78,81,85);5-28,48-56H,29-35,67H2,1-4H3,(H2,68,70,72)(H2,69,71,73);4-11,19-20H,12-14H2,1-3H3,(H,25,29)(H,27,28)/t67?,68?,69?,70?,72-,73?,74+,75+,76+,78-;53?,54?,55?,56?,58-,59?,60+,61+,62+,64-;48?,49?,50?,51-,52?,53+,54+,55+,56-;/m000./s1.
What are the key properties of 1-[(4S,5R)-5-amino-4-[(2R,4R,5S)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]-3-[3-(trifluoromethyl)phenyl]urea;tert-butyl 4-amino-5-[[(3R,4R)-4-[(2R,4R,5S)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-2-[(4-methoxyphenyl)methoxymethyl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-3-yl]amino]-5-oxopentanoate;tert-butyl 5-[[(3R,4R)-4-[(2R,4R,5S)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-2-[(4-methoxyphenyl)methoxymethyl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-3-yl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate;2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
1-[(4S,5R)-5-amino-4-[(2R,4R,5S)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]-3-[3-(trifluoromethyl)phenyl]urea;tert-butyl 4-amino-5-[[(3R,4R)-4-[(2R,4R,5S)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-2-[(4-methoxyphenyl)methoxymethyl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-3-yl]amino]-5-oxopentanoate;tert-butyl 5-[[(3R,4R)-4-[(2R,4R,5S)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-2-[(4-methoxyphenyl)methoxymethyl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-3-yl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate;2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid has a molecular weight of 4552.74 g/mol, XLogP of 38.53, 92 rotatable bonds, 19 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,5R)-5-amino-4-[(2R,4R,5S)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]-3-[3-(trifluoromethyl)phenyl]urea;tert-butyl 4-amino-5-[[(3R,4R)-4-[(2R,4R,5S)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-2-[(4-methoxyphenyl)methoxymethyl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-3-yl]amino]-5-oxopentanoate;tert-butyl 5-[[(3R,4R)-4-[(2R,4R,5S)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-2-[(4-methoxyphenyl)methoxymethyl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-3-yl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate;2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is sourced from PubChem (CID 159389162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).