5-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methylamino]-5-oxopentanoic acid

C27H32N4O6S — CID 6673142

About 5-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methylamino]-5-oxopentanoic acid

5-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methylamino]-5-oxopentanoic acid (PubChem CID 6673142) has the molecular formula C27H32N4O6S and a molecular weight of 540.64 g/mol. Its IUPAC name is 5-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methylamino]-5-oxopentanoic acid
• PubChem CID: 6673142
• Molecular Formula: C27H32N4O6S
• Molecular Weight: 540.64 g/mol
• Exact Mass: 540.20
• IUPAC Name: 5-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methylamino]-5-oxopentanoic acid
• SMILES: Cn1cnnc1SC[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2ccc(CNC(=O)CCCC(=O)O)cc2)O1
• InChI: InChI=1S/C27H32N4O6S/c1-31-17-29-30-27(31)38-16-22-13-23(20-9-7-19(15-32)8-10-20)37-26(36-22)21-11-5-18(6-12-21)14-28-24(33)3-2-4-25(34)35/h5-12,17,22-23,26,32H,2-4,13-16H2,1H3,(H,28,33)(H,34,35)/t22-,23+,26+/m1/s1
• InChIKey: OTMADQOPEZPJFO-UMFSSWHCSA-N
• XLogP: 3.52
• TPSA: 135.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.64
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methylamino]-5-oxopentanoic acid?

The IUPAC name of 5-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methylamino]-5-oxopentanoic acid (CID 6673142) is 5-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methylamino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methylamino]-5-oxopentanoic acid?

The canonical SMILES for 5-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methylamino]-5-oxopentanoic acid is Cn1cnnc1SC[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2ccc(CNC(=O)CCCC(=O)O)cc2)O1.

What is the InChIKey of 5-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methylamino]-5-oxopentanoic acid?

The InChIKey is OTMADQOPEZPJFO-UMFSSWHCSA-N. The full InChI is InChI=1S/C27H32N4O6S/c1-31-17-29-30-27(31)38-16-22-13-23(20-9-7-19(15-32)8-10-20)37-26(36-22)21-11-5-18(6-12-21)14-28-24(33)3-2-4-25(34)35/h5-12,17,22-23,26,32H,2-4,13-16H2,1H3,(H,28,33)(H,34,35)/t22-,23+,26+/m1/s1.

What are the key properties of 5-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methylamino]-5-oxopentanoic acid?

5-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methylamino]-5-oxopentanoic acid has a molecular weight of 540.64 g/mol, XLogP of 3.52, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methylamino]-5-oxopentanoic acid is sourced from PubChem (CID 6673142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).