ethyl 2-[[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate

C31H33N3O6S2 — CID 6702175

About ethyl 2-[[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate

ethyl 2-[[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate (PubChem CID 6702175) has the molecular formula C31H33N3O6S2 and a molecular weight of 607.75 g/mol. Its IUPAC name is ethyl 2-[[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate
• PubChem CID: 6702175
• Molecular Formula: C31H33N3O6S2
• Molecular Weight: 607.75 g/mol
• Exact Mass: 607.18
• IUPAC Name: ethyl 2-[[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate
• SMILES: CCOC(=O)CNC(=O)NCc1ccc([C@H]2O[C@@H](CSc3nc4ccccc4s3)C[C@@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C31H33N3O6S2/c1-2-38-28(36)17-33-30(37)32-16-20-7-13-23(14-8-20)29-39-24(15-26(40-29)22-11-9-21(18-35)10-12-22)19-41-31-34-25-5-3-4-6-27(25)42-31/h3-14,24,26,29,35H,2,15-19H2,1H3,(H2,32,33,37)/t24-,26+,29+/m1/s1
• InChIKey: XNNALICAVBEFBA-AZIXZEHSSA-N
• XLogP: 5.49
• TPSA: 119.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.75
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate?

The IUPAC name of ethyl 2-[[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate (CID 6702175) is ethyl 2-[[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate.

What is the SMILES notation for ethyl 2-[[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate?

The canonical SMILES for ethyl 2-[[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate is CCOC(=O)CNC(=O)NCc1ccc([C@H]2O[C@@H](CSc3nc4ccccc4s3)C[C@@H](c3ccc(CO)cc3)O2)cc1.

What is the InChIKey of ethyl 2-[[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate?

The InChIKey is XNNALICAVBEFBA-AZIXZEHSSA-N. The full InChI is InChI=1S/C31H33N3O6S2/c1-2-38-28(36)17-33-30(37)32-16-20-7-13-23(14-8-20)29-39-24(15-26(40-29)22-11-9-21(18-35)10-12-22)19-41-31-34-25-5-3-4-6-27(25)42-31/h3-14,24,26,29,35H,2,15-19H2,1H3,(H2,32,33,37)/t24-,26+,29+/m1/s1.

What are the key properties of ethyl 2-[[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate?

ethyl 2-[[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate has a molecular weight of 607.75 g/mol, XLogP of 5.49, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate is sourced from PubChem (CID 6702175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).