(2S,4S,5R,6S)-5-acetamido-2-[(2R,3R,4S,5S,6R)-3-benzoyloxy-2-[(1R,2R,3S)-5-[2-[[2-[2-(carboxymethoxy)ethoxy]acetyl]amino]ethylcarbamoyl]-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-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C50H70N6O29 — CID 46935321

About (2S,4S,5R,6S)-5-acetamido-2-[(2R,3R,4S,5S,6R)-3-benzoyloxy-2-[(1R,2R,3S)-5-[2-[[2-[2-(carboxymethoxy)ethoxy]acetyl]amino]ethylcarbamoyl]-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-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(2S,4S,5R,6S)-5-acetamido-2-[(2R,3R,4S,5S,6R)-3-benzoyloxy-2-[(1R,2R,3S)-5-[2-[[2-[2-(carboxymethoxy)ethoxy]acetyl]amino]ethylcarbamoyl]-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-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 46935321) has the molecular formula C50H70N6O29 and a molecular weight of 1219.12 g/mol. Its IUPAC name is (2S,4S,5R,6S)-5-acetamido-2-[(2R,3R,4S,5S,6R)-3-benzoyloxy-2-[(1R,2R,3S)-5-[2-[[2-[2-(carboxymethoxy)ethoxy]acetyl]amino]ethylcarbamoyl]-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-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S,5R,6S)-5-acetamido-2-[(2R,3R,4S,5S,6R)-3-benzoyloxy-2-[(1R,2R,3S)-5-[2-[[2-[2-(carboxymethoxy)ethoxy]acetyl]amino]ethylcarbamoyl]-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-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• PubChem CID: 46935321
• Molecular Formula: C50H70N6O29
• Molecular Weight: 1219.12 g/mol
• Exact Mass: 1218.42
• IUPAC Name: (2S,4S,5R,6S)-5-acetamido-2-[(2R,3R,4S,5S,6R)-3-benzoyloxy-2-[(1R,2R,3S)-5-[2-[[2-[2-(carboxymethoxy)ethoxy]acetyl]amino]ethylcarbamoyl]-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-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• SMILES: CC(=O)N[C@H]1[C@@H]([C@H](O)[C@H](O)CO)O[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3CC(C(=O)NCCNC(=O)COCCOCC(=O)O)C[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)[C@@H]2OC(=O)c2ccccc2)(C(=O)O)C[C@@H]1O
• InChI: InChI=1S/C50H70N6O29/c1-20-34(66)37(69)38(70)46(79-20)83-39-24(54-44(72)25-14-30(62)56-49(76)55-25)12-23(43(71)52-9-8-51-31(63)18-77-10-11-78-19-32(64)65)13-28(39)80-47-42(82-45(73)22-6-4-3-5-7-22)41(36(68)29(17-58)81-47)85-50(48(74)75)15-26(60)33(53-21(2)59)40(84-50)35(67)27(61)16-57/h3-7,14,20,23-24,26-29,33-42,46-47,57-58,60-61,66-70H,8-13,15-19H2,1-2H3,(H,51,63)(H,52,71)(H,53,59)(H,54,72)(H,64,65)(H,74,75)(H2,55,56,62,76)/t20-,23?,24-,26-,27+,28+,29+,33+,34+,35+,36-,37+,38-,39+,40-,41-,42+,46-,47+,50-/m0/s1
• InChIKey: GSLZGQVLVOUUMK-ISWCXNNGSA-N
• XLogP: -8.64
• TPSA: 538.93 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 27
• Rotatable Bonds: 27
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1219.12
LogP ≤ 5	-8.64
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R,6S)-5-acetamido-2-[(2R,3R,4S,5S,6R)-3-benzoyloxy-2-[(1R,2R,3S)-5-[2-[[2-[2-(carboxymethoxy)ethoxy]acetyl]amino]ethylcarbamoyl]-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-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The IUPAC name of (2S,4S,5R,6S)-5-acetamido-2-[(2R,3R,4S,5S,6R)-3-benzoyloxy-2-[(1R,2R,3S)-5-[2-[[2-[2-(carboxymethoxy)ethoxy]acetyl]amino]ethylcarbamoyl]-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-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 46935321) is (2S,4S,5R,6S)-5-acetamido-2-[(2R,3R,4S,5S,6R)-3-benzoyloxy-2-[(1R,2R,3S)-5-[2-[[2-[2-(carboxymethoxy)ethoxy]acetyl]amino]ethylcarbamoyl]-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-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

What is the SMILES notation for (2S,4S,5R,6S)-5-acetamido-2-[(2R,3R,4S,5S,6R)-3-benzoyloxy-2-[(1R,2R,3S)-5-[2-[[2-[2-(carboxymethoxy)ethoxy]acetyl]amino]ethylcarbamoyl]-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-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The canonical SMILES for (2S,4S,5R,6S)-5-acetamido-2-[(2R,3R,4S,5S,6R)-3-benzoyloxy-2-[(1R,2R,3S)-5-[2-[[2-[2-(carboxymethoxy)ethoxy]acetyl]amino]ethylcarbamoyl]-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-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CC(=O)N[C@H]1[C@@H]([C@H](O)[C@H](O)CO)O[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3CC(C(=O)NCCNC(=O)COCCOCC(=O)O)C[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)[C@@H]2OC(=O)c2ccccc2)(C(=O)O)C[C@@H]1O.

What is the InChIKey of (2S,4S,5R,6S)-5-acetamido-2-[(2R,3R,4S,5S,6R)-3-benzoyloxy-2-[(1R,2R,3S)-5-[2-[[2-[2-(carboxymethoxy)ethoxy]acetyl]amino]ethylcarbamoyl]-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-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The InChIKey is GSLZGQVLVOUUMK-ISWCXNNGSA-N. The full InChI is InChI=1S/C50H70N6O29/c1-20-34(66)37(69)38(70)46(79-20)83-39-24(54-44(72)25-14-30(62)56-49(76)55-25)12-23(43(71)52-9-8-51-31(63)18-77-10-11-78-19-32(64)65)13-28(39)80-47-42(82-45(73)22-6-4-3-5-7-22)41(36(68)29(17-58)81-47)85-50(48(74)75)15-26(60)33(53-21(2)59)40(84-50)35(67)27(61)16-57/h3-7,14,20,23-24,26-29,33-42,46-47,57-58,60-61,66-70H,8-13,15-19H2,1-2H3,(H,51,63)(H,52,71)(H,53,59)(H,54,72)(H,64,65)(H,74,75)(H2,55,56,62,76)/t20-,23?,24-,26-,27+,28+,29+,33+,34+,35+,36-,37+,38-,39+,40-,41-,42+,46-,47+,50-/m0/s1.

What are the key properties of (2S,4S,5R,6S)-5-acetamido-2-[(2R,3R,4S,5S,6R)-3-benzoyloxy-2-[(1R,2R,3S)-5-[2-[[2-[2-(carboxymethoxy)ethoxy]acetyl]amino]ethylcarbamoyl]-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-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

(2S,4S,5R,6S)-5-acetamido-2-[(2R,3R,4S,5S,6R)-3-benzoyloxy-2-[(1R,2R,3S)-5-[2-[[2-[2-(carboxymethoxy)ethoxy]acetyl]amino]ethylcarbamoyl]-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-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 1219.12 g/mol, XLogP of -8.64, 27 rotatable bonds, 17 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5R,6S)-5-acetamido-2-[(2R,3R,4S,5S,6R)-3-benzoyloxy-2-[(1R,2R,3S)-5-[2-[[2-[2-(carboxymethoxy)ethoxy]acetyl]amino]ethylcarbamoyl]-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-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 46935321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).