(3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxy-N-[[1-[(4-phenylphenyl)methyl]triazol-4-yl]methyl]cyclohexene-1-carboxamide

C30H38N6O3 — CID 155525617

About (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxy-N-[[1-[(4-phenylphenyl)methyl]triazol-4-yl]methyl]cyclohexene-1-carboxamide

(3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxy-N-[[1-[(4-phenylphenyl)methyl]triazol-4-yl]methyl]cyclohexene-1-carboxamide (PubChem CID 155525617) has the molecular formula C30H38N6O3 and a molecular weight of 530.67 g/mol. Its IUPAC name is (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxy-N-[[1-[(4-phenylphenyl)methyl]triazol-4-yl]methyl]cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxy-N-[[1-[(4-phenylphenyl)methyl]triazol-4-yl]methyl]cyclohexene-1-carboxamide
• PubChem CID: 155525617
• Molecular Formula: C30H38N6O3
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.30
• IUPAC Name: (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxy-N-[[1-[(4-phenylphenyl)methyl]triazol-4-yl]methyl]cyclohexene-1-carboxamide
• SMILES: CCC(CC)O[C@@H]1C=C(C(=O)NCc2cn(Cc3ccc(-c4ccccc4)cc3)nn2)C[C@H](N)[C@H]1NC(C)=O
• InChI: InChI=1S/C30H38N6O3/c1-4-26(5-2)39-28-16-24(15-27(31)29(28)33-20(3)37)30(38)32-17-25-19-36(35-34-25)18-21-11-13-23(14-12-21)22-9-7-6-8-10-22/h6-14,16,19,26-29H,4-5,15,17-18,31H2,1-3H3,(H,32,38)(H,33,37)/t27-,28+,29+/m0/s1
• InChIKey: OZLQSYFSYLVMDR-ZGIBFIJWSA-N
• XLogP: 3.35
• TPSA: 124.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxy-N-[[1-[(4-phenylphenyl)methyl]triazol-4-yl]methyl]cyclohexene-1-carboxamide?

The IUPAC name of (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxy-N-[[1-[(4-phenylphenyl)methyl]triazol-4-yl]methyl]cyclohexene-1-carboxamide (CID 155525617) is (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxy-N-[[1-[(4-phenylphenyl)methyl]triazol-4-yl]methyl]cyclohexene-1-carboxamide.

What is the SMILES notation for (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxy-N-[[1-[(4-phenylphenyl)methyl]triazol-4-yl]methyl]cyclohexene-1-carboxamide?

The canonical SMILES for (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxy-N-[[1-[(4-phenylphenyl)methyl]triazol-4-yl]methyl]cyclohexene-1-carboxamide is CCC(CC)O[C@@H]1C=C(C(=O)NCc2cn(Cc3ccc(-c4ccccc4)cc3)nn2)C[C@H](N)[C@H]1NC(C)=O.

What is the InChIKey of (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxy-N-[[1-[(4-phenylphenyl)methyl]triazol-4-yl]methyl]cyclohexene-1-carboxamide?

The InChIKey is OZLQSYFSYLVMDR-ZGIBFIJWSA-N. The full InChI is InChI=1S/C30H38N6O3/c1-4-26(5-2)39-28-16-24(15-27(31)29(28)33-20(3)37)30(38)32-17-25-19-36(35-34-25)18-21-11-13-23(14-12-21)22-9-7-6-8-10-22/h6-14,16,19,26-29H,4-5,15,17-18,31H2,1-3H3,(H,32,38)(H,33,37)/t27-,28+,29+/m0/s1.

What are the key properties of (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxy-N-[[1-[(4-phenylphenyl)methyl]triazol-4-yl]methyl]cyclohexene-1-carboxamide?

(3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxy-N-[[1-[(4-phenylphenyl)methyl]triazol-4-yl]methyl]cyclohexene-1-carboxamide has a molecular weight of 530.67 g/mol, XLogP of 3.35, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxy-N-[[1-[(4-phenylphenyl)methyl]triazol-4-yl]methyl]cyclohexene-1-carboxamide is sourced from PubChem (CID 155525617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).