3-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]propanoic acid;(4R)-4-[[(2R)-2-[8-[3-[3-[1-[(2S)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]propanoylamino]octanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-[[(2R)-1-[[(1S)-2-[2-[[[(2S,4R)-4-[[2-[(2R,4R)-4-[butanoyloxymethyl-[(2R,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-5-oxopentanoic acid;(4R)-4-[[(2R)-2-[8-[3-[3-[1-[(2S)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]propanoylamino]octanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-[[(2R)-1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-5-oxopentanoic acid

C207H282F6N30O59S4 — CID 157278283

About 3-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]propanoic acid;(4R)-4-[[(2R)-2-[8-[3-[3-[1-[(2S)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]propanoylamino]octanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-[[(2R)-1-[[(1S)-2-[2-[[[(2S,4R)-4-[[2-[(2R,4R)-4-[butanoyloxymethyl-[(2R,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-5-oxopentanoic acid;(4R)-4-[[(2R)-2-[8-[3-[3-[1-[(2S)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]propanoylamino]octanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-[[(2R)-1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-5-oxopentanoic acid

3-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]propanoic acid;(4R)-4-[[(2R)-2-[8-[3-[3-[1-[(2S)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]propanoylamino]octanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-[[(2R)-1-[[(1S)-2-[2-[[[(2S,4R)-4-[[2-[(2R,4R)-4-[butanoyloxymethyl-[(2R,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-5-oxopentanoic acid;(4R)-4-[[(2R)-2-[8-[3-[3-[1-[(2S)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]propanoylamino]octanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-[[(2R)-1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 157278283) has the molecular formula C207H282F6N30O59S4 and a molecular weight of 4376.94 g/mol. Its IUPAC name is 3-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]propanoic acid;(4R)-4-[[(2R)-2-[8-[3-[3-[1-[(2S)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]propanoylamino]octanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-[[(2R)-1-[[(1S)-2-[2-[[[(2S,4R)-4-[[2-[(2R,4R)-4-[butanoyloxymethyl-[(2R,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-5-oxopentanoic acid;(4R)-4-[[(2R)-2-[8-[3-[3-[1-[(2S)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]propanoylamino]octanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-[[(2R)-1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 3-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]propanoic acid;(4R)-4-[[(2R)-2-[8-[3-[3-[1-[(2S)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]propanoylamino]octanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-[[(2R)-1-[[(1S)-2-[2-[[[(2S,4R)-4-[[2-[(2R,4R)-4-[butanoyloxymethyl-[(2R,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-5-oxopentanoic acid;(4R)-4-[[(2R)-2-[8-[3-[3-[1-[(2S)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]propanoylamino]octanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-[[(2R)-1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 157278283
• Molecular Formula: C207H282F6N30O59S4
• Molecular Weight: 4376.94 g/mol
• Exact Mass: 4373.88
• IUPAC Name: 3-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]propanoic acid;(4R)-4-[[(2R)-2-[8-[3-[3-[1-[(2S)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]propanoylamino]octanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-[[(2R)-1-[[(1S)-2-[2-[[[(2S,4R)-4-[[2-[(2R,4R)-4-[butanoyloxymethyl-[(2R,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-5-oxopentanoic acid;(4R)-4-[[(2R)-2-[8-[3-[3-[1-[(2S)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]propanoylamino]octanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-[[(2R)-1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CCCC(=O)OCN(C(=O)[C@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](C)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)NNC(=O)OCCSSC[C@@H](NC(=O)[C@@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)CCCCCCCNC(=O)CCc2cccc(-c3c(C)n(Cc4c(F)cccc4F)c(=O)n(C[C@@H](N)c4ccccc4)c3=O)c2)C(=O)O)cs1)C(C)C.Cc1c(-c2cccc(CCC(=O)NCCCCCCCC(=O)N[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@H](CS)C(=O)O)c2)c(=O)n(C[C@@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F.Cc1c(-c2cccc(CCC(=O)O)c2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
• InChI: InChI=1S/C111H161F2N17O32S3.C67H94F2N10O23S.C29H27F2N3O4/c1-10-24-93(144)162-61-130(108(156)95(63(5)11-2)124-105(154)82-31-19-21-46-127(82)9)83(62(3)4)50-65(7)106-123-80(59-163-106)104(153)118-71(52-68-33-36-72(133)37-34-68)49-64(6)100(149)125-126-110(159)161-47-48-164-165-60-81(109(157)158)122-103(152)78(39-43-90(140)117-54-85(135)97(146)99(148)87(137)58-132)120-102(151)79(40-44-92(142)143)121-101(150)77(38-42-89(139)116-53-84(134)96(145)98(147)86(136)57-131)119-91(141)32-18-13-12-14-20-45-115-88(138)41-35-67-25-22-28-70(51-67)94-66(8)128(55-73-74(112)29-23-30-75(73)113)111(160)129(107(94)155)56-76(114)69-26-16-15-17-27-69;1-36-57(65(99)79(32-43(70)38-13-6-5-7-14-38)67(102)78(36)31-40-41(68)16-11-17-42(40)69)39-15-10-12-37(28-39)19-23-52(86)71-27-9-4-2-3-8-18-55(89)74-44(20-24-53(87)72-29-48(82)58(92)60(94)50(84)33-80)62(96)76-46(22-26-56(90)91)63(97)75-45(64(98)77-47(35-103)66(100)101)21-25-54(88)73-30-49(83)59(93)61(95)51(85)34-81;1-18-27(21-10-5-7-19(15-21)13-14-26(35)36)28(37)34(17-25(32)20-8-3-2-4-9-20)29(38)33(18)16-22-23(30)11-6-12-24(22)31/h15-17,22-23,25-30,33-34,36-37,51,59,62-65,71,76-79,81-87,95-99,131-137,145-148H,10-14,18-21,24,31-32,35,38-50,52-58,60-61,114H2,1-9H3,(H,115,138)(H,116,139)(H,117,140)(H,118,153)(H,119,141)(H,120,151)(H,121,150)(H,122,152)(H,124,154)(H,125,149)(H,126,159)(H,142,143)(H,157,158);5-7,10-17,28,43-51,58-61,80-85,92-95,103H,2-4,8-9,18-27,29-35,70H2,1H3,(H,71,86)(H,72,87)(H,73,88)(H,74,89)(H,75,97)(H,76,96)(H,77,98)(H,90,91)(H,100,101);2-12,15,25H,13-14,16-17,32H2,1H3,(H,35,36)/t63-,64-,65+,71+,76+,77+,78+,79+,81+,82+,83+,84-,85-,86+,87+,95+,96+,97+,98+,99+;43-,44-,45-,46-,47-,48+,49+,50-,51-,58-,59-,60-,61-;25-/m010/s1
• InChIKey: AZIZSXNEAIQISH-RFSLXMITSA-N
• XLogP: 1.90
• TPSA: 1417.16 Ų
• H-Bond Donors: 48
• H-Bond Acceptors: 69
• Rotatable Bonds: 129
• Heavy Atoms: 306
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4376.94
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	48
H-Bond Acceptors ≤ 10	69

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]propanoic acid;(4R)-4-[[(2R)-2-[8-[3-[3-[1-[(2S)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]propanoylamino]octanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-[[(2R)-1-[[(1S)-2-[2-[[[(2S,4R)-4-[[2-[(2R,4R)-4-[butanoyloxymethyl-[(2R,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-5-oxopentanoic acid;(4R)-4-[[(2R)-2-[8-[3-[3-[1-[(2S)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]propanoylamino]octanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-[[(2R)-1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 3-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]propanoic acid;(4R)-4-[[(2R)-2-[8-[3-[3-[1-[(2S)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]propanoylamino]octanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-[[(2R)-1-[[(1S)-2-[2-[[[(2S,4R)-4-[[2-[(2R,4R)-4-[butanoyloxymethyl-[(2R,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-5-oxopentanoic acid;(4R)-4-[[(2R)-2-[8-[3-[3-[1-[(2S)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]propanoylamino]octanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-[[(2R)-1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-5-oxopentanoic acid (CID 157278283) is 3-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]propanoic acid;(4R)-4-[[(2R)-2-[8-[3-[3-[1-[(2S)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]propanoylamino]octanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-[[(2R)-1-[[(1S)-2-[2-[[[(2S,4R)-4-[[2-[(2R,4R)-4-[butanoyloxymethyl-[(2R,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-5-oxopentanoic acid;(4R)-4-[[(2R)-2-[8-[3-[3-[1-[(2S)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]propanoylamino]octanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-[[(2R)-1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 3-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]propanoic acid;(4R)-4-[[(2R)-2-[8-[3-[3-[1-[(2S)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]propanoylamino]octanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-[[(2R)-1-[[(1S)-2-[2-[[[(2S,4R)-4-[[2-[(2R,4R)-4-[butanoyloxymethyl-[(2R,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-5-oxopentanoic acid;(4R)-4-[[(2R)-2-[8-[3-[3-[1-[(2S)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]propanoylamino]octanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-[[(2R)-1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 3-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]propanoic acid;(4R)-4-[[(2R)-2-[8-[3-[3-[1-[(2S)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]propanoylamino]octanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-[[(2R)-1-[[(1S)-2-[2-[[[(2S,4R)-4-[[2-[(2R,4R)-4-[butanoyloxymethyl-[(2R,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-5-oxopentanoic acid;(4R)-4-[[(2R)-2-[8-[3-[3-[1-[(2S)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]propanoylamino]octanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-[[(2R)-1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-5-oxopentanoic acid is CCCC(=O)OCN(C(=O)[C@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](C)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)NNC(=O)OCCSSC[C@@H](NC(=O)[C@@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)CCCCCCCNC(=O)CCc2cccc(-c3c(C)n(Cc4c(F)cccc4F)c(=O)n(C[C@@H](N)c4ccccc4)c3=O)c2)C(=O)O)cs1)C(C)C.Cc1c(-c2cccc(CCC(=O)NCCCCCCCC(=O)N[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@H](CS)C(=O)O)c2)c(=O)n(C[C@@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F.Cc1c(-c2cccc(CCC(=O)O)c2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F.

What is the InChIKey of 3-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]propanoic acid;(4R)-4-[[(2R)-2-[8-[3-[3-[1-[(2S)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]propanoylamino]octanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-[[(2R)-1-[[(1S)-2-[2-[[[(2S,4R)-4-[[2-[(2R,4R)-4-[butanoyloxymethyl-[(2R,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-5-oxopentanoic acid;(4R)-4-[[(2R)-2-[8-[3-[3-[1-[(2S)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]propanoylamino]octanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-[[(2R)-1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is AZIZSXNEAIQISH-RFSLXMITSA-N. The full InChI is InChI=1S/C111H161F2N17O32S3.C67H94F2N10O23S.C29H27F2N3O4/c1-10-24-93(144)162-61-130(108(156)95(63(5)11-2)124-105(154)82-31-19-21-46-127(82)9)83(62(3)4)50-65(7)106-123-80(59-163-106)104(153)118-71(52-68-33-36-72(133)37-34-68)49-64(6)100(149)125-126-110(159)161-47-48-164-165-60-81(109(157)158)122-103(152)78(39-43-90(140)117-54-85(135)97(146)99(148)87(137)58-132)120-102(151)79(40-44-92(142)143)121-101(150)77(38-42-89(139)116-53-84(134)96(145)98(147)86(136)57-131)119-91(141)32-18-13-12-14-20-45-115-88(138)41-35-67-25-22-28-70(51-67)94-66(8)128(55-73-74(112)29-23-30-75(73)113)111(160)129(107(94)155)56-76(114)69-26-16-15-17-27-69;1-36-57(65(99)79(32-43(70)38-13-6-5-7-14-38)67(102)78(36)31-40-41(68)16-11-17-42(40)69)39-15-10-12-37(28-39)19-23-52(86)71-27-9-4-2-3-8-18-55(89)74-44(20-24-53(87)72-29-48(82)58(92)60(94)50(84)33-80)62(96)76-46(22-26-56(90)91)63(97)75-45(64(98)77-47(35-103)66(100)101)21-25-54(88)73-30-49(83)59(93)61(95)51(85)34-81;1-18-27(21-10-5-7-19(15-21)13-14-26(35)36)28(37)34(17-25(32)20-8-3-2-4-9-20)29(38)33(18)16-22-23(30)11-6-12-24(22)31/h15-17,22-23,25-30,33-34,36-37,51,59,62-65,71,76-79,81-87,95-99,131-137,145-148H,10-14,18-21,24,31-32,35,38-50,52-58,60-61,114H2,1-9H3,(H,115,138)(H,116,139)(H,117,140)(H,118,153)(H,119,141)(H,120,151)(H,121,150)(H,122,152)(H,124,154)(H,125,149)(H,126,159)(H,142,143)(H,157,158);5-7,10-17,28,43-51,58-61,80-85,92-95,103H,2-4,8-9,18-27,29-35,70H2,1H3,(H,71,86)(H,72,87)(H,73,88)(H,74,89)(H,75,97)(H,76,96)(H,77,98)(H,90,91)(H,100,101);2-12,15,25H,13-14,16-17,32H2,1H3,(H,35,36)/t63-,64-,65+,71+,76+,77+,78+,79+,81+,82+,83+,84-,85-,86+,87+,95+,96+,97+,98+,99+;43-,44-,45-,46-,47-,48+,49+,50-,51-,58-,59-,60-,61-;25-/m010/s1.

What are the key properties of 3-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]propanoic acid;(4R)-4-[[(2R)-2-[8-[3-[3-[1-[(2S)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]propanoylamino]octanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-[[(2R)-1-[[(1S)-2-[2-[[[(2S,4R)-4-[[2-[(2R,4R)-4-[butanoyloxymethyl-[(2R,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-5-oxopentanoic acid;(4R)-4-[[(2R)-2-[8-[3-[3-[1-[(2S)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]propanoylamino]octanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-[[(2R)-1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-5-oxopentanoic acid?

3-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]propanoic acid;(4R)-4-[[(2R)-2-[8-[3-[3-[1-[(2S)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]propanoylamino]octanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-[[(2R)-1-[[(1S)-2-[2-[[[(2S,4R)-4-[[2-[(2R,4R)-4-[butanoyloxymethyl-[(2R,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-5-oxopentanoic acid;(4R)-4-[[(2R)-2-[8-[3-[3-[1-[(2S)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]propanoylamino]octanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-[[(2R)-1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 4376.94 g/mol, XLogP of 1.90, 129 rotatable bonds, 48 hydrogen bond donors, and 69 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]propanoic acid;(4R)-4-[[(2R)-2-[8-[3-[3-[1-[(2S)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]propanoylamino]octanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-[[(2R)-1-[[(1S)-2-[2-[[[(2S,4R)-4-[[2-[(2R,4R)-4-[butanoyloxymethyl-[(2R,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-5-oxopentanoic acid;(4R)-4-[[(2R)-2-[8-[3-[3-[1-[(2S)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]propanoylamino]octanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-[[(2R)-1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 157278283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).