[4-[4-[[(E)-1-amino-3-cyclohexylimino-1-(3,6-difluoro-2-pyridinyl)prop-1-en-2-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 4-[(2-amino-3-methylbutanoyl)amino]butanoate

C31H39F2N9O4S — CID 155782943

About [4-[4-[[(E)-1-amino-3-cyclohexylimino-1-(3,6-difluoro-2-pyridinyl)prop-1-en-2-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 4-[(2-amino-3-methylbutanoyl)amino]butanoate

[4-[4-[[(E)-1-amino-3-cyclohexylimino-1-(3,6-difluoro-2-pyridinyl)prop-1-en-2-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 4-[(2-amino-3-methylbutanoyl)amino]butanoate (PubChem CID 155782943) has the molecular formula C31H39F2N9O4S and a molecular weight of 671.78 g/mol. Its IUPAC name is [4-[4-[[(E)-1-amino-3-cyclohexylimino-1-(3,6-difluoro-2-pyridinyl)prop-1-en-2-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 4-[(2-amino-3-methylbutanoyl)amino]butanoate.

Molecular Properties

• Compound Name: [4-[4-[[(E)-1-amino-3-cyclohexylimino-1-(3,6-difluoro-2-pyridinyl)prop-1-en-2-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 4-[(2-amino-3-methylbutanoyl)amino]butanoate
• PubChem CID: 155782943
• Molecular Formula: C31H39F2N9O4S
• Molecular Weight: 671.78 g/mol
• Exact Mass: 671.28
• IUPAC Name: [4-[4-[[(E)-1-amino-3-cyclohexylimino-1-(3,6-difluoro-2-pyridinyl)prop-1-en-2-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 4-[(2-amino-3-methylbutanoyl)amino]butanoate
• SMILES: CC(C)C(N)C(=O)NCCCC(=O)OCn1cc(-c2nc(C(=O)NC(/C=N/C3CCCCC3)=C(/N)c3nc(F)ccc3F)cs2)cn1
• InChI: InChI=1S/C31H39F2N9O4S/c1-18(2)26(34)30(45)36-12-6-9-25(43)46-17-42-15-19(13-38-42)31-40-23(16-47-31)29(44)39-22(14-37-20-7-4-3-5-8-20)27(35)28-21(32)10-11-24(33)41-28/h10-11,13-16,18,20,26H,3-9,12,17,34-35H2,1-2H3,(H,36,45)(H,39,44)/b27-22+,37-14+
• InChIKey: MZKNPUHAYULUIN-VMYFWTHHSA-N
• XLogP: 3.52
• TPSA: 192.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.78
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[(E)-1-amino-3-cyclohexylimino-1-(3,6-difluoro-2-pyridinyl)prop-1-en-2-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 4-[(2-amino-3-methylbutanoyl)amino]butanoate?

The IUPAC name of [4-[4-[[(E)-1-amino-3-cyclohexylimino-1-(3,6-difluoro-2-pyridinyl)prop-1-en-2-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 4-[(2-amino-3-methylbutanoyl)amino]butanoate (CID 155782943) is [4-[4-[[(E)-1-amino-3-cyclohexylimino-1-(3,6-difluoro-2-pyridinyl)prop-1-en-2-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 4-[(2-amino-3-methylbutanoyl)amino]butanoate.

What is the SMILES notation for [4-[4-[[(E)-1-amino-3-cyclohexylimino-1-(3,6-difluoro-2-pyridinyl)prop-1-en-2-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 4-[(2-amino-3-methylbutanoyl)amino]butanoate?

The canonical SMILES for [4-[4-[[(E)-1-amino-3-cyclohexylimino-1-(3,6-difluoro-2-pyridinyl)prop-1-en-2-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 4-[(2-amino-3-methylbutanoyl)amino]butanoate is CC(C)C(N)C(=O)NCCCC(=O)OCn1cc(-c2nc(C(=O)NC(/C=N/C3CCCCC3)=C(/N)c3nc(F)ccc3F)cs2)cn1.

What is the InChIKey of [4-[4-[[(E)-1-amino-3-cyclohexylimino-1-(3,6-difluoro-2-pyridinyl)prop-1-en-2-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 4-[(2-amino-3-methylbutanoyl)amino]butanoate?

The InChIKey is MZKNPUHAYULUIN-VMYFWTHHSA-N. The full InChI is InChI=1S/C31H39F2N9O4S/c1-18(2)26(34)30(45)36-12-6-9-25(43)46-17-42-15-19(13-38-42)31-40-23(16-47-31)29(44)39-22(14-37-20-7-4-3-5-8-20)27(35)28-21(32)10-11-24(33)41-28/h10-11,13-16,18,20,26H,3-9,12,17,34-35H2,1-2H3,(H,36,45)(H,39,44)/b27-22+,37-14+.

What are the key properties of [4-[4-[[(E)-1-amino-3-cyclohexylimino-1-(3,6-difluoro-2-pyridinyl)prop-1-en-2-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 4-[(2-amino-3-methylbutanoyl)amino]butanoate?

[4-[4-[[(E)-1-amino-3-cyclohexylimino-1-(3,6-difluoro-2-pyridinyl)prop-1-en-2-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 4-[(2-amino-3-methylbutanoyl)amino]butanoate has a molecular weight of 671.78 g/mol, XLogP of 3.52, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[[(E)-1-amino-3-cyclohexylimino-1-(3,6-difluoro-2-pyridinyl)prop-1-en-2-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 4-[(2-amino-3-methylbutanoyl)amino]butanoate is sourced from PubChem (CID 155782943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).