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

C31H33N5O6S — CID 6700102

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

4-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid (PubChem CID 6700102) has the molecular formula C31H33N5O6S and a molecular weight of 603.70 g/mol. Its IUPAC name is 4-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid
• PubChem CID: 6700102
• Molecular Formula: C31H33N5O6S
• Molecular Weight: 603.70 g/mol
• Exact Mass: 603.22
• IUPAC Name: 4-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid
• SMILES: Cn1nnnc1SC[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2ccc(-c3cccc(CNC(=O)CCC(=O)O)c3)cc2)O1
• InChI: InChI=1S/C31H33N5O6S/c1-36-31(33-34-35-36)43-19-26-16-27(23-7-5-20(18-37)6-8-23)42-30(41-26)24-11-9-22(10-12-24)25-4-2-3-21(15-25)17-32-28(38)13-14-29(39)40/h2-12,15,26-27,30,37H,13-14,16-19H2,1H3,(H,32,38)(H,39,40)/t26-,27+,30+/m1/s1
• InChIKey: QFBCVWUEVXTPMJ-WWDWLDGVSA-N
• XLogP: 4.19
• TPSA: 148.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.70
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 4-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid (CID 6700102) is 4-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid.

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

The canonical SMILES for 4-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid is Cn1nnnc1SC[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2ccc(-c3cccc(CNC(=O)CCC(=O)O)c3)cc2)O1.

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

The InChIKey is QFBCVWUEVXTPMJ-WWDWLDGVSA-N. The full InChI is InChI=1S/C31H33N5O6S/c1-36-31(33-34-35-36)43-19-26-16-27(23-7-5-20(18-37)6-8-23)42-30(41-26)24-11-9-22(10-12-24)25-4-2-3-21(15-25)17-32-28(38)13-14-29(39)40/h2-12,15,26-27,30,37H,13-14,16-19H2,1H3,(H,32,38)(H,39,40)/t26-,27+,30+/m1/s1.

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

4-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid has a molecular weight of 603.70 g/mol, XLogP of 4.19, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 6700102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).