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

C44H45N7O5S — CID 6678559

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

N'-(2-aminophenyl)-N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide (PubChem CID 6678559) has the molecular formula C44H45N7O5S and a molecular weight of 783.95 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide.

Molecular Properties

• Compound Name: N'-(2-aminophenyl)-N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide
• PubChem CID: 6678559
• Molecular Formula: C44H45N7O5S
• Molecular Weight: 783.95 g/mol
• Exact Mass: 783.32
• IUPAC Name: N'-(2-aminophenyl)-N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide
• SMILES: Nc1ccccc1NC(=O)CCCCC(=O)NCc1cccc(-c2ccc([C@@H]3O[C@H](CSc4nnnn4-c4ccccc4)C[C@H](c4ccc(CO)cc4)O3)cc2)c1
• InChI: InChI=1S/C44H45N7O5S/c45-38-13-4-5-14-39(38)47-42(54)16-7-6-15-41(53)46-27-31-9-8-10-35(25-31)32-21-23-34(24-22-32)43-55-37(26-40(56-43)33-19-17-30(28-52)18-20-33)29-57-44-48-49-50-51(44)36-11-2-1-3-12-36/h1-5,8-14,17-25,37,40,43,52H,6-7,15-16,26-29,45H2,(H,46,53)(H,47,54)/t37-,40+,43+/m0/s1
• InChIKey: DSJCSIUPEBXOBF-IKYNNGHGSA-N
• XLogP: 7.56
• TPSA: 166.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	783.95
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N'-(2-aminophenyl)-N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide (CID 6678559) is N'-(2-aminophenyl)-N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide.

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

The canonical SMILES for N'-(2-aminophenyl)-N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide is Nc1ccccc1NC(=O)CCCCC(=O)NCc1cccc(-c2ccc([C@@H]3O[C@H](CSc4nnnn4-c4ccccc4)C[C@H](c4ccc(CO)cc4)O3)cc2)c1.

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

The InChIKey is DSJCSIUPEBXOBF-IKYNNGHGSA-N. The full InChI is InChI=1S/C44H45N7O5S/c45-38-13-4-5-14-39(38)47-42(54)16-7-6-15-41(53)46-27-31-9-8-10-35(25-31)32-21-23-34(24-22-32)43-55-37(26-40(56-43)33-19-17-30(28-52)18-20-33)29-57-44-48-49-50-51(44)36-11-2-1-3-12-36/h1-5,8-14,17-25,37,40,43,52H,6-7,15-16,26-29,45H2,(H,46,53)(H,47,54)/t37-,40+,43+/m0/s1.

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

N'-(2-aminophenyl)-N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide has a molecular weight of 783.95 g/mol, XLogP of 7.56, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-aminophenyl)-N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide is sourced from PubChem (CID 6678559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).