6-acetamido-N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide

C40H44N6O5S — CID 6697141

About 6-acetamido-N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide

6-acetamido-N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide (PubChem CID 6697141) has the molecular formula C40H44N6O5S and a molecular weight of 720.90 g/mol. Its IUPAC name is 6-acetamido-N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide.

Molecular Properties

• Compound Name: 6-acetamido-N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide
• PubChem CID: 6697141
• Molecular Formula: C40H44N6O5S
• Molecular Weight: 720.90 g/mol
• Exact Mass: 720.31
• IUPAC Name: 6-acetamido-N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide
• SMILES: CC(=O)NCCCCCC(=O)NCc1cccc(-c2ccc([C@@H]3O[C@H](CSc4nnnn4-c4ccccc4)C[C@H](c4ccc(CO)cc4)O3)cc2)c1
• InChI: InChI=1S/C40H44N6O5S/c1-28(48)41-22-7-3-6-13-38(49)42-25-30-9-8-10-34(23-30)31-18-20-33(21-19-31)39-50-36(24-37(51-39)32-16-14-29(26-47)15-17-32)27-52-40-43-44-45-46(40)35-11-4-2-5-12-35/h2,4-5,8-12,14-21,23,36-37,39,47H,3,6-7,13,22,24-27H2,1H3,(H,41,48)(H,42,49)/t36-,37+,39+/m0/s1
• InChIKey: NNHFABNMDPWPPE-OPWUGURCSA-N
• XLogP: 6.47
• TPSA: 140.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.90
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-acetamido-N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide?

The IUPAC name of 6-acetamido-N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide (CID 6697141) is 6-acetamido-N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide.

What is the SMILES notation for 6-acetamido-N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide?

The canonical SMILES for 6-acetamido-N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide is CC(=O)NCCCCCC(=O)NCc1cccc(-c2ccc([C@@H]3O[C@H](CSc4nnnn4-c4ccccc4)C[C@H](c4ccc(CO)cc4)O3)cc2)c1.

What is the InChIKey of 6-acetamido-N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide?

The InChIKey is NNHFABNMDPWPPE-OPWUGURCSA-N. The full InChI is InChI=1S/C40H44N6O5S/c1-28(48)41-22-7-3-6-13-38(49)42-25-30-9-8-10-34(23-30)31-18-20-33(21-19-31)39-50-36(24-37(51-39)32-16-14-29(26-47)15-17-32)27-52-40-43-44-45-46(40)35-11-4-2-5-12-35/h2,4-5,8-12,14-21,23,36-37,39,47H,3,6-7,13,22,24-27H2,1H3,(H,41,48)(H,42,49)/t36-,37+,39+/m0/s1.

What are the key properties of 6-acetamido-N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide?

6-acetamido-N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide has a molecular weight of 720.90 g/mol, XLogP of 6.47, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-acetamido-N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide is sourced from PubChem (CID 6697141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).