(2S)-2-[(2R,6S)-3-[4-[(2-aminoacetyl)amino]benzoyl]oxy-2-[(3R)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-methoxycarbonyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid

C43H59N5O20 — CID 174021554

About (2S)-2-[(2R,6S)-3-[4-[(2-aminoacetyl)amino]benzoyl]oxy-2-[(3R)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-methoxycarbonyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid

(2S)-2-[(2R,6S)-3-[4-[(2-aminoacetyl)amino]benzoyl]oxy-2-[(3R)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-methoxycarbonyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid (PubChem CID 174021554) has the molecular formula C43H59N5O20 and a molecular weight of 965.96 g/mol. Its IUPAC name is (2S)-2-[(2R,6S)-3-[4-[(2-aminoacetyl)amino]benzoyl]oxy-2-[(3R)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-methoxycarbonyl-2-(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,6S)-3-[4-[(2-aminoacetyl)amino]benzoyl]oxy-2-[(3R)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-methoxycarbonyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
• PubChem CID: 174021554
• Molecular Formula: C43H59N5O20
• Molecular Weight: 965.96 g/mol
• Exact Mass: 965.38
• IUPAC Name: (2S)-2-[(2R,6S)-3-[4-[(2-aminoacetyl)amino]benzoyl]oxy-2-[(3R)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-methoxycarbonyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
• SMILES: COC(=O)C1CC(O[C@@H]2O[C@@H](CO)C(O)C(O[C@@H](CC3CCCCC3)C(=O)O)C2OC(=O)c2ccc(NC(=O)CN)cc2)C(OC2OC(C)C(O)C(O)C2O)[C@H](NC(=O)c2cc(=O)[nH]c(=O)[nH]2)C1
• InChI: InChI=1S/C43H59N5O20/c1-18-30(52)32(54)33(55)41(63-18)68-34-23(46-37(56)24-15-28(50)48-43(61)47-24)13-21(39(59)62-2)14-25(34)65-42-36(67-40(60)20-8-10-22(11-9-20)45-29(51)16-44)35(31(53)27(17-49)66-42)64-26(38(57)58)12-19-6-4-3-5-7-19/h8-11,15,18-19,21,23,25-27,30-36,41-42,49,52-55H,3-7,12-14,16-17,44H2,1-2H3,(H,45,51)(H,46,56)(H,57,58)(H2,47,48,50,61)/t18?,21?,23-,25?,26+,27+,30?,31?,32?,33?,34?,35?,36?,41?,42-/m1/s1
• InChIKey: CSCQEHMETBSRAH-JXUXNBJKSA-N
• XLogP: -2.65
• TPSA: 387.14 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	965.96
LogP ≤ 5	-2.65
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,6S)-3-[4-[(2-aminoacetyl)amino]benzoyl]oxy-2-[(3R)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-methoxycarbonyl-2-(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,6S)-3-[4-[(2-aminoacetyl)amino]benzoyl]oxy-2-[(3R)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-methoxycarbonyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid (CID 174021554) is (2S)-2-[(2R,6S)-3-[4-[(2-aminoacetyl)amino]benzoyl]oxy-2-[(3R)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-methoxycarbonyl-2-(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,6S)-3-[4-[(2-aminoacetyl)amino]benzoyl]oxy-2-[(3R)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-methoxycarbonyl-2-(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,6S)-3-[4-[(2-aminoacetyl)amino]benzoyl]oxy-2-[(3R)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-methoxycarbonyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid is COC(=O)C1CC(O[C@@H]2O[C@@H](CO)C(O)C(O[C@@H](CC3CCCCC3)C(=O)O)C2OC(=O)c2ccc(NC(=O)CN)cc2)C(OC2OC(C)C(O)C(O)C2O)[C@H](NC(=O)c2cc(=O)[nH]c(=O)[nH]2)C1.

What is the InChIKey of (2S)-2-[(2R,6S)-3-[4-[(2-aminoacetyl)amino]benzoyl]oxy-2-[(3R)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-methoxycarbonyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?

The InChIKey is CSCQEHMETBSRAH-JXUXNBJKSA-N. The full InChI is InChI=1S/C43H59N5O20/c1-18-30(52)32(54)33(55)41(63-18)68-34-23(46-37(56)24-15-28(50)48-43(61)47-24)13-21(39(59)62-2)14-25(34)65-42-36(67-40(60)20-8-10-22(11-9-20)45-29(51)16-44)35(31(53)27(17-49)66-42)64-26(38(57)58)12-19-6-4-3-5-7-19/h8-11,15,18-19,21,23,25-27,30-36,41-42,49,52-55H,3-7,12-14,16-17,44H2,1-2H3,(H,45,51)(H,46,56)(H,57,58)(H2,47,48,50,61)/t18?,21?,23-,25?,26+,27+,30?,31?,32?,33?,34?,35?,36?,41?,42-/m1/s1.

What are the key properties of (2S)-2-[(2R,6S)-3-[4-[(2-aminoacetyl)amino]benzoyl]oxy-2-[(3R)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-methoxycarbonyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?

(2S)-2-[(2R,6S)-3-[4-[(2-aminoacetyl)amino]benzoyl]oxy-2-[(3R)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-methoxycarbonyl-2-(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 965.96 g/mol, XLogP of -2.65, 17 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2R,6S)-3-[4-[(2-aminoacetyl)amino]benzoyl]oxy-2-[(3R)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-methoxycarbonyl-2-(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 174021554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).