5-[4-[1-[[1-[2-[amino-[(Z)-2-amino-2-cyclohexylethenyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidine-2-carbonyl]amino]-2-morpholin-4-ylethyl]phenyl]-1,3-thiazole-4-carboxylic acid

C36H51N7O6S — CID 171104934

About 5-[4-[1-[[1-[2-[amino-[(Z)-2-amino-2-cyclohexylethenyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidine-2-carbonyl]amino]-2-morpholin-4-ylethyl]phenyl]-1,3-thiazole-4-carboxylic acid

5-[4-[1-[[1-[2-[amino-[(Z)-2-amino-2-cyclohexylethenyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidine-2-carbonyl]amino]-2-morpholin-4-ylethyl]phenyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 171104934) has the molecular formula C36H51N7O6S and a molecular weight of 709.91 g/mol. Its IUPAC name is 5-[4-[1-[[1-[2-[amino-[(Z)-2-amino-2-cyclohexylethenyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidine-2-carbonyl]amino]-2-morpholin-4-ylethyl]phenyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 5-[4-[1-[[1-[2-[amino-[(Z)-2-amino-2-cyclohexylethenyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidine-2-carbonyl]amino]-2-morpholin-4-ylethyl]phenyl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 171104934
• Molecular Formula: C36H51N7O6S
• Molecular Weight: 709.91 g/mol
• Exact Mass: 709.36
• IUPAC Name: 5-[4-[1-[[1-[2-[amino-[(Z)-2-amino-2-cyclohexylethenyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidine-2-carbonyl]amino]-2-morpholin-4-ylethyl]phenyl]-1,3-thiazole-4-carboxylic acid
• SMILES: N/C(=C\N(N)C(C(=O)N1CCCC1C(=O)NC(CN1CCOCC1)c1ccc(-c2scnc2C(=O)O)cc1)C1CCOCC1)C1CCCCC1
• InChI: InChI=1S/C36H51N7O6S/c37-28(24-5-2-1-3-6-24)21-43(38)32(26-12-17-48-18-13-26)35(45)42-14-4-7-30(42)34(44)40-29(22-41-15-19-49-20-16-41)25-8-10-27(11-9-25)33-31(36(46)47)39-23-50-33/h8-11,21,23-24,26,29-30,32H,1-7,12-20,22,37-38H2,(H,40,44)(H,46,47)/b28-21-
• InChIKey: AXFQYMKBMDVZEM-HFTWOUSFSA-N
• XLogP: 3.34
• TPSA: 176.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.91
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-[[1-[2-[amino-[(Z)-2-amino-2-cyclohexylethenyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidine-2-carbonyl]amino]-2-morpholin-4-ylethyl]phenyl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 5-[4-[1-[[1-[2-[amino-[(Z)-2-amino-2-cyclohexylethenyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidine-2-carbonyl]amino]-2-morpholin-4-ylethyl]phenyl]-1,3-thiazole-4-carboxylic acid (CID 171104934) is 5-[4-[1-[[1-[2-[amino-[(Z)-2-amino-2-cyclohexylethenyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidine-2-carbonyl]amino]-2-morpholin-4-ylethyl]phenyl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 5-[4-[1-[[1-[2-[amino-[(Z)-2-amino-2-cyclohexylethenyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidine-2-carbonyl]amino]-2-morpholin-4-ylethyl]phenyl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 5-[4-[1-[[1-[2-[amino-[(Z)-2-amino-2-cyclohexylethenyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidine-2-carbonyl]amino]-2-morpholin-4-ylethyl]phenyl]-1,3-thiazole-4-carboxylic acid is N/C(=C\N(N)C(C(=O)N1CCCC1C(=O)NC(CN1CCOCC1)c1ccc(-c2scnc2C(=O)O)cc1)C1CCOCC1)C1CCCCC1.

What is the InChIKey of 5-[4-[1-[[1-[2-[amino-[(Z)-2-amino-2-cyclohexylethenyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidine-2-carbonyl]amino]-2-morpholin-4-ylethyl]phenyl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is AXFQYMKBMDVZEM-HFTWOUSFSA-N. The full InChI is InChI=1S/C36H51N7O6S/c37-28(24-5-2-1-3-6-24)21-43(38)32(26-12-17-48-18-13-26)35(45)42-14-4-7-30(42)34(44)40-29(22-41-15-19-49-20-16-41)25-8-10-27(11-9-25)33-31(36(46)47)39-23-50-33/h8-11,21,23-24,26,29-30,32H,1-7,12-20,22,37-38H2,(H,40,44)(H,46,47)/b28-21-.

What are the key properties of 5-[4-[1-[[1-[2-[amino-[(Z)-2-amino-2-cyclohexylethenyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidine-2-carbonyl]amino]-2-morpholin-4-ylethyl]phenyl]-1,3-thiazole-4-carboxylic acid?

5-[4-[1-[[1-[2-[amino-[(Z)-2-amino-2-cyclohexylethenyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidine-2-carbonyl]amino]-2-morpholin-4-ylethyl]phenyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 709.91 g/mol, XLogP of 3.34, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[1-[[1-[2-[amino-[(Z)-2-amino-2-cyclohexylethenyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidine-2-carbonyl]amino]-2-morpholin-4-ylethyl]phenyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 171104934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).