(2S)-2-[(2R,3R,4R,5R,6R)-3-[3-[2-[2-[[(2R,3R,4R,5R,6R)-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-2-[(1R,2R,3S)-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-3-yl]amino]-2-oxoethoxy]ethoxy]-2-oxopropyl]-2-[(1R,2R,3R)-3-[2-(2,4-dioxo-1H-pyrimidin-6-yl)-2-oxoethyl]-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

C72H108N6O34 — CID 167576349

About (2S)-2-[(2R,3R,4R,5R,6R)-3-[3-[2-[2-[[(2R,3R,4R,5R,6R)-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-2-[(1R,2R,3S)-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-3-yl]amino]-2-oxoethoxy]ethoxy]-2-oxopropyl]-2-[(1R,2R,3R)-3-[2-(2,4-dioxo-1H-pyrimidin-6-yl)-2-oxoethyl]-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

(2S)-2-[(2R,3R,4R,5R,6R)-3-[3-[2-[2-[[(2R,3R,4R,5R,6R)-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-2-[(1R,2R,3S)-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-3-yl]amino]-2-oxoethoxy]ethoxy]-2-oxopropyl]-2-[(1R,2R,3R)-3-[2-(2,4-dioxo-1H-pyrimidin-6-yl)-2-oxoethyl]-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 (PubChem CID 167576349) has the molecular formula C72H108N6O34 and a molecular weight of 1601.66 g/mol. Its IUPAC name is (2S)-2-[(2R,3R,4R,5R,6R)-3-[3-[2-[2-[[(2R,3R,4R,5R,6R)-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-2-[(1R,2R,3S)-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-3-yl]amino]-2-oxoethoxy]ethoxy]-2-oxopropyl]-2-[(1R,2R,3R)-3-[2-(2,4-dioxo-1H-pyrimidin-6-yl)-2-oxoethyl]-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.

Molecular Properties

• Compound Name: (2S)-2-[(2R,3R,4R,5R,6R)-3-[3-[2-[2-[[(2R,3R,4R,5R,6R)-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-2-[(1R,2R,3S)-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-3-yl]amino]-2-oxoethoxy]ethoxy]-2-oxopropyl]-2-[(1R,2R,3R)-3-[2-(2,4-dioxo-1H-pyrimidin-6-yl)-2-oxoethyl]-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
• PubChem CID: 167576349
• Molecular Formula: C72H108N6O34
• Molecular Weight: 1601.66 g/mol
• Exact Mass: 1600.69
• IUPAC Name: (2S)-2-[(2R,3R,4R,5R,6R)-3-[3-[2-[2-[[(2R,3R,4R,5R,6R)-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-2-[(1R,2R,3S)-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-3-yl]amino]-2-oxoethoxy]ethoxy]-2-oxopropyl]-2-[(1R,2R,3R)-3-[2-(2,4-dioxo-1H-pyrimidin-6-yl)-2-oxoethyl]-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
• SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CC(=O)c3cc(=O)[nH]c(=O)[nH]3)CCC[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H](CC3CCCCC3)C(=O)O)[C@H]2CC(=O)COCCOCC(=O)N[C@H]2[C@H](O[C@@H]3CCC[C@H](NC(=O)c4cc(=O)[nH]c(=O)[nH]4)[C@H]3O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O[C@@H](CC2CCCCC2)C(=O)O)[C@@H](O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C72H108N6O34/c1-31-52(86)56(90)58(92)69(103-31)111-60-35(23-41(82)39-25-48(83)77-71(99)74-39)15-9-17-42(60)107-67-37(61(54(88)46(27-79)109-67)105-44(65(95)96)21-33-11-5-3-6-12-33)24-36(81)29-101-19-20-102-30-50(85)76-51-63(106-45(66(97)98)22-34-13-7-4-8-14-34)55(89)47(28-80)110-68(51)108-43-18-10-16-38(73-64(94)40-26-49(84)78-72(100)75-40)62(43)112-70-59(93)57(91)53(87)32(2)104-70/h25-26,31-35,37-38,42-47,51-63,67-70,79-80,86-93H,3-24,27-30H2,1-2H3,(H,73,94)(H,76,85)(H,95,96)(H,97,98)(H2,74,77,83,99)(H2,75,78,84,100)/t31-,32-,35+,37+,38-,42+,43+,44-,45-,46+,47+,51+,52+,53+,54-,55-,56+,57+,58-,59-,60+,61+,62+,63+,67+,68+,69-,70-/m0/s1
• InChIKey: GOXHFWYCVGAUAP-UEMHSYFBSA-N
• XLogP: -4.14
• TPSA: 611.44 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 32
• Rotatable Bonds: 35
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1601.66
LogP ≤ 5	-4.14
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,3R,4R,5R,6R)-3-[3-[2-[2-[[(2R,3R,4R,5R,6R)-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-2-[(1R,2R,3S)-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-3-yl]amino]-2-oxoethoxy]ethoxy]-2-oxopropyl]-2-[(1R,2R,3R)-3-[2-(2,4-dioxo-1H-pyrimidin-6-yl)-2-oxoethyl]-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?

The IUPAC name of (2S)-2-[(2R,3R,4R,5R,6R)-3-[3-[2-[2-[[(2R,3R,4R,5R,6R)-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-2-[(1R,2R,3S)-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-3-yl]amino]-2-oxoethoxy]ethoxy]-2-oxopropyl]-2-[(1R,2R,3R)-3-[2-(2,4-dioxo-1H-pyrimidin-6-yl)-2-oxoethyl]-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 (CID 167576349) is (2S)-2-[(2R,3R,4R,5R,6R)-3-[3-[2-[2-[[(2R,3R,4R,5R,6R)-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-2-[(1R,2R,3S)-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-3-yl]amino]-2-oxoethoxy]ethoxy]-2-oxopropyl]-2-[(1R,2R,3R)-3-[2-(2,4-dioxo-1H-pyrimidin-6-yl)-2-oxoethyl]-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.

What is the SMILES notation for (2S)-2-[(2R,3R,4R,5R,6R)-3-[3-[2-[2-[[(2R,3R,4R,5R,6R)-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-2-[(1R,2R,3S)-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-3-yl]amino]-2-oxoethoxy]ethoxy]-2-oxopropyl]-2-[(1R,2R,3R)-3-[2-(2,4-dioxo-1H-pyrimidin-6-yl)-2-oxoethyl]-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?

The canonical SMILES for (2S)-2-[(2R,3R,4R,5R,6R)-3-[3-[2-[2-[[(2R,3R,4R,5R,6R)-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-2-[(1R,2R,3S)-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-3-yl]amino]-2-oxoethoxy]ethoxy]-2-oxopropyl]-2-[(1R,2R,3R)-3-[2-(2,4-dioxo-1H-pyrimidin-6-yl)-2-oxoethyl]-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 is C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CC(=O)c3cc(=O)[nH]c(=O)[nH]3)CCC[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H](CC3CCCCC3)C(=O)O)[C@H]2CC(=O)COCCOCC(=O)N[C@H]2[C@H](O[C@@H]3CCC[C@H](NC(=O)c4cc(=O)[nH]c(=O)[nH]4)[C@H]3O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O[C@@H](CC2CCCCC2)C(=O)O)[C@@H](O)[C@H](O)[C@@H]1O.

What is the InChIKey of (2S)-2-[(2R,3R,4R,5R,6R)-3-[3-[2-[2-[[(2R,3R,4R,5R,6R)-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-2-[(1R,2R,3S)-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-3-yl]amino]-2-oxoethoxy]ethoxy]-2-oxopropyl]-2-[(1R,2R,3R)-3-[2-(2,4-dioxo-1H-pyrimidin-6-yl)-2-oxoethyl]-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?

The InChIKey is GOXHFWYCVGAUAP-UEMHSYFBSA-N. The full InChI is InChI=1S/C72H108N6O34/c1-31-52(86)56(90)58(92)69(103-31)111-60-35(23-41(82)39-25-48(83)77-71(99)74-39)15-9-17-42(60)107-67-37(61(54(88)46(27-79)109-67)105-44(65(95)96)21-33-11-5-3-6-12-33)24-36(81)29-101-19-20-102-30-50(85)76-51-63(106-45(66(97)98)22-34-13-7-4-8-14-34)55(89)47(28-80)110-68(51)108-43-18-10-16-38(73-64(94)40-26-49(84)78-72(100)75-40)62(43)112-70-59(93)57(91)53(87)32(2)104-70/h25-26,31-35,37-38,42-47,51-63,67-70,79-80,86-93H,3-24,27-30H2,1-2H3,(H,73,94)(H,76,85)(H,95,96)(H,97,98)(H2,74,77,83,99)(H2,75,78,84,100)/t31-,32-,35+,37+,38-,42+,43+,44-,45-,46+,47+,51+,52+,53+,54-,55-,56+,57+,58-,59-,60+,61+,62+,63+,67+,68+,69-,70-/m0/s1.

What are the key properties of (2S)-2-[(2R,3R,4R,5R,6R)-3-[3-[2-[2-[[(2R,3R,4R,5R,6R)-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-2-[(1R,2R,3S)-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-3-yl]amino]-2-oxoethoxy]ethoxy]-2-oxopropyl]-2-[(1R,2R,3R)-3-[2-(2,4-dioxo-1H-pyrimidin-6-yl)-2-oxoethyl]-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?

(2S)-2-[(2R,3R,4R,5R,6R)-3-[3-[2-[2-[[(2R,3R,4R,5R,6R)-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-2-[(1R,2R,3S)-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-3-yl]amino]-2-oxoethoxy]ethoxy]-2-oxopropyl]-2-[(1R,2R,3R)-3-[2-(2,4-dioxo-1H-pyrimidin-6-yl)-2-oxoethyl]-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 has a molecular weight of 1601.66 g/mol, XLogP of -4.14, 35 rotatable bonds, 18 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2R,3R,4R,5R,6R)-3-[3-[2-[2-[[(2R,3R,4R,5R,6R)-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-2-[(1R,2R,3S)-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-3-yl]amino]-2-oxoethoxy]ethoxy]-2-oxopropyl]-2-[(1R,2R,3R)-3-[2-(2,4-dioxo-1H-pyrimidin-6-yl)-2-oxoethyl]-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 is sourced from PubChem (CID 167576349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).