(1S,2R,3S,4R)-5-[4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-5-yl]oxy-2,3,4-trihydroxycyclohexane-1-carboxylic acid

C27H31FN6O10 — CID 163199458

About (1S,2R,3S,4R)-5-[4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-5-yl]oxy-2,3,4-trihydroxycyclohexane-1-carboxylic acid

(1S,2R,3S,4R)-5-[4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-5-yl]oxy-2,3,4-trihydroxycyclohexane-1-carboxylic acid (PubChem CID 163199458) has the molecular formula C27H31FN6O10 and a molecular weight of 618.58 g/mol. Its IUPAC name is (1S,2R,3S,4R)-5-[4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-5-yl]oxy-2,3,4-trihydroxycyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2R,3S,4R)-5-[4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-5-yl]oxy-2,3,4-trihydroxycyclohexane-1-carboxylic acid
• PubChem CID: 163199458
• Molecular Formula: C27H31FN6O10
• Molecular Weight: 618.58 g/mol
• Exact Mass: 618.21
• IUPAC Name: (1S,2R,3S,4R)-5-[4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-5-yl]oxy-2,3,4-trihydroxycyclohexane-1-carboxylic acid
• SMILES: Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(OC3C[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c(=O)n2C)o1
• InChI: InChI=1S/C27H31FN6O10/c1-11-32-33-23(43-11)22(39)31-27(2,3)26-30-16(21(38)29-10-12-5-7-13(28)8-6-12)20(24(40)34(26)4)44-15-9-14(25(41)42)17(35)19(37)18(15)36/h5-8,14-15,17-19,35-37H,9-10H2,1-4H3,(H,29,38)(H,31,39)(H,41,42)/t14-,15?,17+,18-,19-/m0/s1
• InChIKey: LWJCVMVTADECFJ-YNBGSGIQSA-N
• XLogP: -0.86
• TPSA: 239.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	618.58
LogP ≤ 5	-0.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R)-5-[4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-5-yl]oxy-2,3,4-trihydroxycyclohexane-1-carboxylic acid?

The IUPAC name of (1S,2R,3S,4R)-5-[4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-5-yl]oxy-2,3,4-trihydroxycyclohexane-1-carboxylic acid (CID 163199458) is (1S,2R,3S,4R)-5-[4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-5-yl]oxy-2,3,4-trihydroxycyclohexane-1-carboxylic acid.

What is the SMILES notation for (1S,2R,3S,4R)-5-[4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-5-yl]oxy-2,3,4-trihydroxycyclohexane-1-carboxylic acid?

The canonical SMILES for (1S,2R,3S,4R)-5-[4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-5-yl]oxy-2,3,4-trihydroxycyclohexane-1-carboxylic acid is Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(OC3C[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c(=O)n2C)o1.

What is the InChIKey of (1S,2R,3S,4R)-5-[4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-5-yl]oxy-2,3,4-trihydroxycyclohexane-1-carboxylic acid?

The InChIKey is LWJCVMVTADECFJ-YNBGSGIQSA-N. The full InChI is InChI=1S/C27H31FN6O10/c1-11-32-33-23(43-11)22(39)31-27(2,3)26-30-16(21(38)29-10-12-5-7-13(28)8-6-12)20(24(40)34(26)4)44-15-9-14(25(41)42)17(35)19(37)18(15)36/h5-8,14-15,17-19,35-37H,9-10H2,1-4H3,(H,29,38)(H,31,39)(H,41,42)/t14-,15?,17+,18-,19-/m0/s1.

What are the key properties of (1S,2R,3S,4R)-5-[4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-5-yl]oxy-2,3,4-trihydroxycyclohexane-1-carboxylic acid?

(1S,2R,3S,4R)-5-[4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-5-yl]oxy-2,3,4-trihydroxycyclohexane-1-carboxylic acid has a molecular weight of 618.58 g/mol, XLogP of -0.86, 9 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3S,4R)-5-[4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-5-yl]oxy-2,3,4-trihydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 163199458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).