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

C33H37N5O6S — CID 6688970

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

[(2S)-1-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate (PubChem CID 6688970) has the molecular formula C33H37N5O6S and a molecular weight of 631.76 g/mol. Its IUPAC name is [(2S)-1-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate.

Molecular Properties

• Compound Name: [(2S)-1-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate
• PubChem CID: 6688970
• Molecular Formula: C33H37N5O6S
• Molecular Weight: 631.76 g/mol
• Exact Mass: 631.25
• IUPAC Name: [(2S)-1-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate
• SMILES: CC(=O)O[C@@H](C)C(=O)NCc1cccc(-c2cccc([C@@H]3OC(c4ccc(CO)cc4)[C@H](C)[C@H](CSc4nnnn4C)O3)c2)c1
• InChI: InChI=1S/C33H37N5O6S/c1-20-29(19-45-33-35-36-37-38(33)4)43-32(44-30(20)25-13-11-23(18-39)12-14-25)28-10-6-9-27(16-28)26-8-5-7-24(15-26)17-34-31(41)21(2)42-22(3)40/h5-16,20-21,29-30,32,39H,17-19H2,1-4H3,(H,34,41)/t20-,21+,29+,30?,32+/m1/s1
• InChIKey: ZXTJNGFCQWAJNV-WJCHIPPKSA-N
• XLogP: 4.52
• TPSA: 137.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.76
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of [(2S)-1-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate (CID 6688970) is [(2S)-1-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate.

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

The canonical SMILES for [(2S)-1-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate is CC(=O)O[C@@H](C)C(=O)NCc1cccc(-c2cccc([C@@H]3OC(c4ccc(CO)cc4)[C@H](C)[C@H](CSc4nnnn4C)O3)c2)c1.

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

The InChIKey is ZXTJNGFCQWAJNV-WJCHIPPKSA-N. The full InChI is InChI=1S/C33H37N5O6S/c1-20-29(19-45-33-35-36-37-38(33)4)43-32(44-30(20)25-13-11-23(18-39)12-14-25)28-10-6-9-27(16-28)26-8-5-7-24(15-26)17-34-31(41)21(2)42-22(3)40/h5-16,20-21,29-30,32,39H,17-19H2,1-4H3,(H,34,41)/t20-,21+,29+,30?,32+/m1/s1.

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

[(2S)-1-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate has a molecular weight of 631.76 g/mol, XLogP of 4.52, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 6688970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).