N-(3-acetylphenyl)-2-[4-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]acetamide

C36H35N5O5S — CID 6680854

About N-(3-acetylphenyl)-2-[4-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]acetamide

N-(3-acetylphenyl)-2-[4-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]acetamide (PubChem CID 6680854) has the molecular formula C36H35N5O5S and a molecular weight of 649.77 g/mol. Its IUPAC name is N-(3-acetylphenyl)-2-[4-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-(3-acetylphenyl)-2-[4-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]acetamide
• PubChem CID: 6680854
• Molecular Formula: C36H35N5O5S
• Molecular Weight: 649.77 g/mol
• Exact Mass: 649.24
• IUPAC Name: N-(3-acetylphenyl)-2-[4-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]acetamide
• SMILES: CC(=O)c1cccc(NC(=O)Cc2ccc(C3O[C@H](CSc4nnnn4C)[C@@H](c4ccccc4)[C@H](c4ccc(CO)cc4)O3)cc2)c1
• InChI: InChI=1S/C36H35N5O5S/c1-23(43)29-9-6-10-30(20-29)37-32(44)19-24-11-17-28(18-12-24)35-45-31(22-47-36-38-39-40-41(36)2)33(26-7-4-3-5-8-26)34(46-35)27-15-13-25(21-42)14-16-27/h3-18,20,31,33-35,42H,19,21-22H2,1-2H3,(H,37,44)/t31-,33-,34+,35?/m1/s1
• InChIKey: CHRDLJJWCDZCOI-IYNOIMEXSA-N
• XLogP: 5.82
• TPSA: 128.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.77
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-(3-acetylphenyl)-2-[4-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]acetamide (CID 6680854) is N-(3-acetylphenyl)-2-[4-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]acetamide.

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

The canonical SMILES for N-(3-acetylphenyl)-2-[4-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]acetamide is CC(=O)c1cccc(NC(=O)Cc2ccc(C3O[C@H](CSc4nnnn4C)[C@@H](c4ccccc4)[C@H](c4ccc(CO)cc4)O3)cc2)c1.

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

The InChIKey is CHRDLJJWCDZCOI-IYNOIMEXSA-N. The full InChI is InChI=1S/C36H35N5O5S/c1-23(43)29-9-6-10-30(20-29)37-32(44)19-24-11-17-28(18-12-24)35-45-31(22-47-36-38-39-40-41(36)2)33(26-7-4-3-5-8-26)34(46-35)27-15-13-25(21-42)14-16-27/h3-18,20,31,33-35,42H,19,21-22H2,1-2H3,(H,37,44)/t31-,33-,34+,35?/m1/s1.

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

N-(3-acetylphenyl)-2-[4-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]acetamide has a molecular weight of 649.77 g/mol, XLogP of 5.82, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-acetylphenyl)-2-[4-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]acetamide is sourced from PubChem (CID 6680854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).