(2S)-2-[(2R,4R,5R,6R)-3-[[2-[1-[3-[2-[3-[3-[2-[[(2R,3R,4R,5R,6R)-2-[(1R,2R,5R)-5-(4-aminobutanoyl)-3-[(4,6-dioxo-1H-pyridine-2-carbonyl)amino]-2-[(1R,2S,3R,4R,5R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]oxy-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propoxymethyl]-2-[3-[3-[2-[[(2R,3R,4R,5R,6R)-2-[(1R,2R,3S,5R)-5-(2-aminoethylcarbamoyl)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(1R,2S,3R,4R,5R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]oxy-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propoxymethyl]-3-[3-[3-[2-[[(2R,3R,4R,5R,6R)-2-[(1R,2R,3S)-5-(2-aminoethylcarbamoyl)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propoxy]propoxy]propyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]-2-[(1R,2R,3S,5R)-5-(2-aminoethylcarbamoyl)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;tris(carbon dioxide)

C185H278N26O78S4 — CID 167657133

About (2S)-2-[(2R,4R,5R,6R)-3-[[2-[1-[3-[2-[3-[3-[2-[[(2R,3R,4R,5R,6R)-2-[(1R,2R,5R)-5-(4-aminobutanoyl)-3-[(4,6-dioxo-1H-pyridine-2-carbonyl)amino]-2-[(1R,2S,3R,4R,5R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]oxy-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propoxymethyl]-2-[3-[3-[2-[[(2R,3R,4R,5R,6R)-2-[(1R,2R,3S,5R)-5-(2-aminoethylcarbamoyl)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(1R,2S,3R,4R,5R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]oxy-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propoxymethyl]-3-[3-[3-[2-[[(2R,3R,4R,5R,6R)-2-[(1R,2R,3S)-5-(2-aminoethylcarbamoyl)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propoxy]propoxy]propyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]-2-[(1R,2R,3S,5R)-5-(2-aminoethylcarbamoyl)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;tris(carbon dioxide)

(2S)-2-[(2R,4R,5R,6R)-3-[[2-[1-[3-[2-[3-[3-[2-[[(2R,3R,4R,5R,6R)-2-[(1R,2R,5R)-5-(4-aminobutanoyl)-3-[(4,6-dioxo-1H-pyridine-2-carbonyl)amino]-2-[(1R,2S,3R,4R,5R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]oxy-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propoxymethyl]-2-[3-[3-[2-[[(2R,3R,4R,5R,6R)-2-[(1R,2R,3S,5R)-5-(2-aminoethylcarbamoyl)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(1R,2S,3R,4R,5R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]oxy-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propoxymethyl]-3-[3-[3-[2-[[(2R,3R,4R,5R,6R)-2-[(1R,2R,3S)-5-(2-aminoethylcarbamoyl)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propoxy]propoxy]propyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]-2-[(1R,2R,3S,5R)-5-(2-aminoethylcarbamoyl)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;tris(carbon dioxide) (PubChem CID 167657133) has the molecular formula C185H278N26O78S4 and a molecular weight of 4242.63 g/mol. Its IUPAC name is (2S)-2-[(2R,4R,5R,6R)-3-[[2-[1-[3-[2-[3-[3-[2-[[(2R,3R,4R,5R,6R)-2-[(1R,2R,5R)-5-(4-aminobutanoyl)-3-[(4,6-dioxo-1H-pyridine-2-carbonyl)amino]-2-[(1R,2S,3R,4R,5R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]oxy-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propoxymethyl]-2-[3-[3-[2-[[(2R,3R,4R,5R,6R)-2-[(1R,2R,3S,5R)-5-(2-aminoethylcarbamoyl)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(1R,2S,3R,4R,5R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]oxy-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propoxymethyl]-3-[3-[3-[2-[[(2R,3R,4R,5R,6R)-2-[(1R,2R,3S)-5-(2-aminoethylcarbamoyl)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propoxy]propoxy]propyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]-2-[(1R,2R,3S,5R)-5-(2-aminoethylcarbamoyl)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;tris(carbon dioxide).

Molecular Properties

• Compound Name: (2S)-2-[(2R,4R,5R,6R)-3-[[2-[1-[3-[2-[3-[3-[2-[[(2R,3R,4R,5R,6R)-2-[(1R,2R,5R)-5-(4-aminobutanoyl)-3-[(4,6-dioxo-1H-pyridine-2-carbonyl)amino]-2-[(1R,2S,3R,4R,5R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]oxy-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propoxymethyl]-2-[3-[3-[2-[[(2R,3R,4R,5R,6R)-2-[(1R,2R,3S,5R)-5-(2-aminoethylcarbamoyl)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(1R,2S,3R,4R,5R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]oxy-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propoxymethyl]-3-[3-[3-[2-[[(2R,3R,4R,5R,6R)-2-[(1R,2R,3S)-5-(2-aminoethylcarbamoyl)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propoxy]propoxy]propyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]-2-[(1R,2R,3S,5R)-5-(2-aminoethylcarbamoyl)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;tris(carbon dioxide)
• PubChem CID: 167657133
• Molecular Formula: C185H278N26O78S4
• Molecular Weight: 4242.63 g/mol
• Exact Mass: 4239.75
• IUPAC Name: (2S)-2-[(2R,4R,5R,6R)-3-[[2-[1-[3-[2-[3-[3-[2-[[(2R,3R,4R,5R,6R)-2-[(1R,2R,5R)-5-(4-aminobutanoyl)-3-[(4,6-dioxo-1H-pyridine-2-carbonyl)amino]-2-[(1R,2S,3R,4R,5R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]oxy-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propoxymethyl]-2-[3-[3-[2-[[(2R,3R,4R,5R,6R)-2-[(1R,2R,3S,5R)-5-(2-aminoethylcarbamoyl)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(1R,2S,3R,4R,5R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]oxy-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propoxymethyl]-3-[3-[3-[2-[[(2R,3R,4R,5R,6R)-2-[(1R,2R,3S)-5-(2-aminoethylcarbamoyl)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propoxy]propoxy]propyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]-2-[(1R,2R,3S,5R)-5-(2-aminoethylcarbamoyl)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;tris(carbon dioxide)
• SMILES: C[C@@H]1C[C@@H](O[C@@H]2C(NC(=O)C3=CC(=O)CC(=O)N3)C[C@@H](C(=O)CCCN)C[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OCCC3CCCCC3)[C@H]2NC(=O)CSC2CC(=O)N(CCCOCC(COCCCN3C(=O)CC(SCC(=O)NC4[C@H](O[C@@H]5C[C@H](C(=O)NCCN)C[C@H](NC(=O)c6cc(=O)[nH]c(=O)[nH]6)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@H](O)[C@@H]4O[C@@H](CC4CCCCC4)C(=O)O)C3=O)(COCCCN3C(=O)CC(SCC(=O)N[C@H]4[C@H](O[C@@H]5CC(C(=O)NCCN)C[C@H](NC(=O)c6cc(=O)[nH]c(=O)[nH]6)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@H](O)[C@@H]4OCCC4CCCCC4)C3=O)COCCCN3C(=O)CC(SCC(=O)N[C@H]4[C@H](O[C@@H]5C[C@H](C(=O)NCCN)C[C@H](NC(=O)c6cc(=O)[nH]c(=O)[nH]6)[C@H]5O[C@@H]5C[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@H](O)[C@@H]4OCCC4CCCCC4)C3=O)C2=O)[C@@H](O)[C@H](O)C1O.O=C=O.O=C=O.O=C=O
• InChI: InChI=1S/C182H278N26O72S4.3CO2/c1-84-52-106(141(231)147(237)137(84)227)268-153-97(191-164(246)101-63-96(213)64-121(215)190-101)55-92(105(214)30-17-34-183)59-108(153)271-173-133(157(143(233)113(72-209)275-173)263-49-31-88-22-9-5-10-23-88)198-125(219)76-281-117-68-129(223)205(168(117)250)41-18-45-259-80-182(81-260-46-19-42-206-130(224)69-118(169(206)251)282-77-126(220)199-134-158(264-50-32-89-24-11-6-12-25-89)144(234)114(73-210)276-174(134)272-109-60-93(161(243)187-38-35-184)56-98(192-165(247)102-65-122(216)202-179(256)195-102)154(109)269-107-53-85(2)138(228)148(238)142(107)232,82-261-47-20-43-207-131(225)70-119(170(207)252)283-78-127(221)200-135-159(265-51-33-90-26-13-7-14-27-90)145(235)115(74-211)277-175(135)273-110-61-94(162(244)188-39-36-185)57-99(193-166(248)103-66-123(217)203-180(257)196-103)155(110)279-177-151(241)149(239)139(229)86(3)266-177)83-262-48-21-44-208-132(226)71-120(171(208)253)284-79-128(222)201-136-160(270-112(172(254)255)54-91-28-15-8-16-29-91)146(236)116(75-212)278-176(136)274-111-62-95(163(245)189-40-37-186)58-100(194-167(249)104-67-124(218)204-181(258)197-104)156(111)280-178-152(242)150(240)140(230)87(4)267-178;3*2-1-3/h63,65-67,84-95,97-100,106-120,133-160,173-178,209-212,227-242H,5-62,64,68-83,183-186H2,1-4H3,(H,187,243)(H,188,244)(H,189,245)(H,190,215)(H,191,246)(H,192,247)(H,193,248)(H,194,249)(H,198,219)(H,199,220)(H,200,221)(H,201,222)(H,254,255)(H2,195,202,216,256)(H2,196,203,217,257)(H2,197,204,218,258);;;/t84-,85-,86+,87+,92-,93-,94?,95-,97?,98+,99+,100+,106-,107-,108-,109-,110-,111-,112+,113-,114-,115-,116-,117?,118?,119?,120?,133-,134-,135-,136?,137?,138-,139-,140-,141-,142-,143+,144+,145+,146+,147-,148-,149-,150-,151+,152+,153-,154-,155-,156-,157-,158-,159-,160-,173-,174-,175-,176-,177+,178+,182?;;;/m1.../s1
• InChIKey: RKOMBLNCCSSNKM-DPIKPBHOSA-N
• XLogP: -15.71
• TPSA: 1581.48 Ų
• H-Bond Donors: 43
• H-Bond Acceptors: 85
• Rotatable Bonds: 98
• Heavy Atoms: 293
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4242.63
LogP ≤ 5	-15.71
H-Bond Donors ≤ 5	43
H-Bond Acceptors ≤ 10	85

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,4R,5R,6R)-3-[[2-[1-[3-[2-[3-[3-[2-[[(2R,3R,4R,5R,6R)-2-[(1R,2R,5R)-5-(4-aminobutanoyl)-3-[(4,6-dioxo-1H-pyridine-2-carbonyl)amino]-2-[(1R,2S,3R,4R,5R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]oxy-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propoxymethyl]-2-[3-[3-[2-[[(2R,3R,4R,5R,6R)-2-[(1R,2R,3S,5R)-5-(2-aminoethylcarbamoyl)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(1R,2S,3R,4R,5R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]oxy-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propoxymethyl]-3-[3-[3-[2-[[(2R,3R,4R,5R,6R)-2-[(1R,2R,3S)-5-(2-aminoethylcarbamoyl)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propoxy]propoxy]propyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]-2-[(1R,2R,3S,5R)-5-(2-aminoethylcarbamoyl)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;tris(carbon dioxide)?

The IUPAC name of (2S)-2-[(2R,4R,5R,6R)-3-[[2-[1-[3-[2-[3-[3-[2-[[(2R,3R,4R,5R,6R)-2-[(1R,2R,5R)-5-(4-aminobutanoyl)-3-[(4,6-dioxo-1H-pyridine-2-carbonyl)amino]-2-[(1R,2S,3R,4R,5R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]oxy-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propoxymethyl]-2-[3-[3-[2-[[(2R,3R,4R,5R,6R)-2-[(1R,2R,3S,5R)-5-(2-aminoethylcarbamoyl)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(1R,2S,3R,4R,5R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]oxy-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propoxymethyl]-3-[3-[3-[2-[[(2R,3R,4R,5R,6R)-2-[(1R,2R,3S)-5-(2-aminoethylcarbamoyl)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propoxy]propoxy]propyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]-2-[(1R,2R,3S,5R)-5-(2-aminoethylcarbamoyl)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;tris(carbon dioxide) (CID 167657133) is (2S)-2-[(2R,4R,5R,6R)-3-[[2-[1-[3-[2-[3-[3-[2-[[(2R,3R,4R,5R,6R)-2-[(1R,2R,5R)-5-(4-aminobutanoyl)-3-[(4,6-dioxo-1H-pyridine-2-carbonyl)amino]-2-[(1R,2S,3R,4R,5R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]oxy-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propoxymethyl]-2-[3-[3-[2-[[(2R,3R,4R,5R,6R)-2-[(1R,2R,3S,5R)-5-(2-aminoethylcarbamoyl)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(1R,2S,3R,4R,5R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]oxy-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propoxymethyl]-3-[3-[3-[2-[[(2R,3R,4R,5R,6R)-2-[(1R,2R,3S)-5-(2-aminoethylcarbamoyl)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propoxy]propoxy]propyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]-2-[(1R,2R,3S,5R)-5-(2-aminoethylcarbamoyl)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;tris(carbon dioxide).

What is the SMILES notation for (2S)-2-[(2R,4R,5R,6R)-3-[[2-[1-[3-[2-[3-[3-[2-[[(2R,3R,4R,5R,6R)-2-[(1R,2R,5R)-5-(4-aminobutanoyl)-3-[(4,6-dioxo-1H-pyridine-2-carbonyl)amino]-2-[(1R,2S,3R,4R,5R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]oxy-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propoxymethyl]-2-[3-[3-[2-[[(2R,3R,4R,5R,6R)-2-[(1R,2R,3S,5R)-5-(2-aminoethylcarbamoyl)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(1R,2S,3R,4R,5R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]oxy-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propoxymethyl]-3-[3-[3-[2-[[(2R,3R,4R,5R,6R)-2-[(1R,2R,3S)-5-(2-aminoethylcarbamoyl)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propoxy]propoxy]propyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]-2-[(1R,2R,3S,5R)-5-(2-aminoethylcarbamoyl)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;tris(carbon dioxide)?

The canonical SMILES for (2S)-2-[(2R,4R,5R,6R)-3-[[2-[1-[3-[2-[3-[3-[2-[[(2R,3R,4R,5R,6R)-2-[(1R,2R,5R)-5-(4-aminobutanoyl)-3-[(4,6-dioxo-1H-pyridine-2-carbonyl)amino]-2-[(1R,2S,3R,4R,5R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]oxy-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propoxymethyl]-2-[3-[3-[2-[[(2R,3R,4R,5R,6R)-2-[(1R,2R,3S,5R)-5-(2-aminoethylcarbamoyl)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(1R,2S,3R,4R,5R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]oxy-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propoxymethyl]-3-[3-[3-[2-[[(2R,3R,4R,5R,6R)-2-[(1R,2R,3S)-5-(2-aminoethylcarbamoyl)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propoxy]propoxy]propyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]-2-[(1R,2R,3S,5R)-5-(2-aminoethylcarbamoyl)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;tris(carbon dioxide) is C[C@@H]1C[C@@H](O[C@@H]2C(NC(=O)C3=CC(=O)CC(=O)N3)C[C@@H](C(=O)CCCN)C[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OCCC3CCCCC3)[C@H]2NC(=O)CSC2CC(=O)N(CCCOCC(COCCCN3C(=O)CC(SCC(=O)NC4[C@H](O[C@@H]5C[C@H](C(=O)NCCN)C[C@H](NC(=O)c6cc(=O)[nH]c(=O)[nH]6)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@H](O)[C@@H]4O[C@@H](CC4CCCCC4)C(=O)O)C3=O)(COCCCN3C(=O)CC(SCC(=O)N[C@H]4[C@H](O[C@@H]5CC(C(=O)NCCN)C[C@H](NC(=O)c6cc(=O)[nH]c(=O)[nH]6)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@H](O)[C@@H]4OCCC4CCCCC4)C3=O)COCCCN3C(=O)CC(SCC(=O)N[C@H]4[C@H](O[C@@H]5C[C@H](C(=O)NCCN)C[C@H](NC(=O)c6cc(=O)[nH]c(=O)[nH]6)[C@H]5O[C@@H]5C[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@H](O)[C@@H]4OCCC4CCCCC4)C3=O)C2=O)[C@@H](O)[C@H](O)C1O.O=C=O.O=C=O.O=C=O.

What is the InChIKey of (2S)-2-[(2R,4R,5R,6R)-3-[[2-[1-[3-[2-[3-[3-[2-[[(2R,3R,4R,5R,6R)-2-[(1R,2R,5R)-5-(4-aminobutanoyl)-3-[(4,6-dioxo-1H-pyridine-2-carbonyl)amino]-2-[(1R,2S,3R,4R,5R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]oxy-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propoxymethyl]-2-[3-[3-[2-[[(2R,3R,4R,5R,6R)-2-[(1R,2R,3S,5R)-5-(2-aminoethylcarbamoyl)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(1R,2S,3R,4R,5R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]oxy-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propoxymethyl]-3-[3-[3-[2-[[(2R,3R,4R,5R,6R)-2-[(1R,2R,3S)-5-(2-aminoethylcarbamoyl)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propoxy]propoxy]propyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]-2-[(1R,2R,3S,5R)-5-(2-aminoethylcarbamoyl)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;tris(carbon dioxide)?

The InChIKey is RKOMBLNCCSSNKM-DPIKPBHOSA-N. The full InChI is InChI=1S/C182H278N26O72S4.3CO2/c1-84-52-106(141(231)147(237)137(84)227)268-153-97(191-164(246)101-63-96(213)64-121(215)190-101)55-92(105(214)30-17-34-183)59-108(153)271-173-133(157(143(233)113(72-209)275-173)263-49-31-88-22-9-5-10-23-88)198-125(219)76-281-117-68-129(223)205(168(117)250)41-18-45-259-80-182(81-260-46-19-42-206-130(224)69-118(169(206)251)282-77-126(220)199-134-158(264-50-32-89-24-11-6-12-25-89)144(234)114(73-210)276-174(134)272-109-60-93(161(243)187-38-35-184)56-98(192-165(247)102-65-122(216)202-179(256)195-102)154(109)269-107-53-85(2)138(228)148(238)142(107)232,82-261-47-20-43-207-131(225)70-119(170(207)252)283-78-127(221)200-135-159(265-51-33-90-26-13-7-14-27-90)145(235)115(74-211)277-175(135)273-110-61-94(162(244)188-39-36-185)57-99(193-166(248)103-66-123(217)203-180(257)196-103)155(110)279-177-151(241)149(239)139(229)86(3)266-177)83-262-48-21-44-208-132(226)71-120(171(208)253)284-79-128(222)201-136-160(270-112(172(254)255)54-91-28-15-8-16-29-91)146(236)116(75-212)278-176(136)274-111-62-95(163(245)189-40-37-186)58-100(194-167(249)104-67-124(218)204-181(258)197-104)156(111)280-178-152(242)150(240)140(230)87(4)267-178;3*2-1-3/h63,65-67,84-95,97-100,106-120,133-160,173-178,209-212,227-242H,5-62,64,68-83,183-186H2,1-4H3,(H,187,243)(H,188,244)(H,189,245)(H,190,215)(H,191,246)(H,192,247)(H,193,248)(H,194,249)(H,198,219)(H,199,220)(H,200,221)(H,201,222)(H,254,255)(H2,195,202,216,256)(H2,196,203,217,257)(H2,197,204,218,258);;;/t84-,85-,86+,87+,92-,93-,94?,95-,97?,98+,99+,100+,106-,107-,108-,109-,110-,111-,112+,113-,114-,115-,116-,117?,118?,119?,120?,133-,134-,135-,136?,137?,138-,139-,140-,141-,142-,143+,144+,145+,146+,147-,148-,149-,150-,151+,152+,153-,154-,155-,156-,157-,158-,159-,160-,173-,174-,175-,176-,177+,178+,182?;;;/m1.../s1.

What are the key properties of (2S)-2-[(2R,4R,5R,6R)-3-[[2-[1-[3-[2-[3-[3-[2-[[(2R,3R,4R,5R,6R)-2-[(1R,2R,5R)-5-(4-aminobutanoyl)-3-[(4,6-dioxo-1H-pyridine-2-carbonyl)amino]-2-[(1R,2S,3R,4R,5R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]oxy-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propoxymethyl]-2-[3-[3-[2-[[(2R,3R,4R,5R,6R)-2-[(1R,2R,3S,5R)-5-(2-aminoethylcarbamoyl)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(1R,2S,3R,4R,5R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]oxy-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propoxymethyl]-3-[3-[3-[2-[[(2R,3R,4R,5R,6R)-2-[(1R,2R,3S)-5-(2-aminoethylcarbamoyl)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propoxy]propoxy]propyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]-2-[(1R,2R,3S,5R)-5-(2-aminoethylcarbamoyl)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;tris(carbon dioxide)?

(2S)-2-[(2R,4R,5R,6R)-3-[[2-[1-[3-[2-[3-[3-[2-[[(2R,3R,4R,5R,6R)-2-[(1R,2R,5R)-5-(4-aminobutanoyl)-3-[(4,6-dioxo-1H-pyridine-2-carbonyl)amino]-2-[(1R,2S,3R,4R,5R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]oxy-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propoxymethyl]-2-[3-[3-[2-[[(2R,3R,4R,5R,6R)-2-[(1R,2R,3S,5R)-5-(2-aminoethylcarbamoyl)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(1R,2S,3R,4R,5R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]oxy-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propoxymethyl]-3-[3-[3-[2-[[(2R,3R,4R,5R,6R)-2-[(1R,2R,3S)-5-(2-aminoethylcarbamoyl)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propoxy]propoxy]propyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]-2-[(1R,2R,3S,5R)-5-(2-aminoethylcarbamoyl)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;tris(carbon dioxide) has a molecular weight of 4242.63 g/mol, XLogP of -15.71, 98 rotatable bonds, 43 hydrogen bond donors, and 85 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2R,4R,5R,6R)-3-[[2-[1-[3-[2-[3-[3-[2-[[(2R,3R,4R,5R,6R)-2-[(1R,2R,5R)-5-(4-aminobutanoyl)-3-[(4,6-dioxo-1H-pyridine-2-carbonyl)amino]-2-[(1R,2S,3R,4R,5R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]oxy-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propoxymethyl]-2-[3-[3-[2-[[(2R,3R,4R,5R,6R)-2-[(1R,2R,3S,5R)-5-(2-aminoethylcarbamoyl)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(1R,2S,3R,4R,5R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxycyclohexyl]oxy-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propoxymethyl]-3-[3-[3-[2-[[(2R,3R,4R,5R,6R)-2-[(1R,2R,3S)-5-(2-aminoethylcarbamoyl)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-4-(2-cyclohexylethoxy)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propoxy]propoxy]propyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]-2-[(1R,2R,3S,5R)-5-(2-aminoethylcarbamoyl)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;tris(carbon dioxide) is sourced from PubChem (CID 167657133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).