benzyl N-[(Z,2R)-5-amino-1-[[1-[4-(2-fluoropropan-2-yl)pyrazol-1-yl]-2-methylpropan-2-yl]amino]-4-methanimidoyl-1-oxopent-4-en-2-yl]carbamate

C24H33FN6O3 — CID 178058393

About benzyl N-[(Z,2R)-5-amino-1-[[1-[4-(2-fluoropropan-2-yl)pyrazol-1-yl]-2-methylpropan-2-yl]amino]-4-methanimidoyl-1-oxopent-4-en-2-yl]carbamate

benzyl N-[(Z,2R)-5-amino-1-[[1-[4-(2-fluoropropan-2-yl)pyrazol-1-yl]-2-methylpropan-2-yl]amino]-4-methanimidoyl-1-oxopent-4-en-2-yl]carbamate (PubChem CID 178058393) has the molecular formula C24H33FN6O3 and a molecular weight of 472.57 g/mol. Its IUPAC name is benzyl N-[(Z,2R)-5-amino-1-[[1-[4-(2-fluoropropan-2-yl)pyrazol-1-yl]-2-methylpropan-2-yl]amino]-4-methanimidoyl-1-oxopent-4-en-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(Z,2R)-5-amino-1-[[1-[4-(2-fluoropropan-2-yl)pyrazol-1-yl]-2-methylpropan-2-yl]amino]-4-methanimidoyl-1-oxopent-4-en-2-yl]carbamate
• PubChem CID: 178058393
• Molecular Formula: C24H33FN6O3
• Molecular Weight: 472.57 g/mol
• Exact Mass: 472.26
• IUPAC Name: benzyl N-[(Z,2R)-5-amino-1-[[1-[4-(2-fluoropropan-2-yl)pyrazol-1-yl]-2-methylpropan-2-yl]amino]-4-methanimidoyl-1-oxopent-4-en-2-yl]carbamate
• SMILES: [H]/N=C/C(=C\N)C[C@@H](NC(=O)OCc1ccccc1)C(=O)NC(C)(C)Cn1cc(C(C)(C)F)cn1
• InChI: InChI=1S/C24H33FN6O3/c1-23(2,16-31-14-19(13-28-31)24(3,4)25)30-21(32)20(10-18(11-26)12-27)29-22(33)34-15-17-8-6-5-7-9-17/h5-9,11-14,20,26H,10,15-16,27H2,1-4H3,(H,29,33)(H,30,32)/b18-12-,26-11+/t20-/m1/s1
• InChIKey: YYUFWDYLZZTXKK-NCIOXXJLSA-N
• XLogP: 3.16
• TPSA: 135.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.57
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(Z,2R)-5-amino-1-[[1-[4-(2-fluoropropan-2-yl)pyrazol-1-yl]-2-methylpropan-2-yl]amino]-4-methanimidoyl-1-oxopent-4-en-2-yl]carbamate?

The IUPAC name of benzyl N-[(Z,2R)-5-amino-1-[[1-[4-(2-fluoropropan-2-yl)pyrazol-1-yl]-2-methylpropan-2-yl]amino]-4-methanimidoyl-1-oxopent-4-en-2-yl]carbamate (CID 178058393) is benzyl N-[(Z,2R)-5-amino-1-[[1-[4-(2-fluoropropan-2-yl)pyrazol-1-yl]-2-methylpropan-2-yl]amino]-4-methanimidoyl-1-oxopent-4-en-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(Z,2R)-5-amino-1-[[1-[4-(2-fluoropropan-2-yl)pyrazol-1-yl]-2-methylpropan-2-yl]amino]-4-methanimidoyl-1-oxopent-4-en-2-yl]carbamate?

The canonical SMILES for benzyl N-[(Z,2R)-5-amino-1-[[1-[4-(2-fluoropropan-2-yl)pyrazol-1-yl]-2-methylpropan-2-yl]amino]-4-methanimidoyl-1-oxopent-4-en-2-yl]carbamate is [H]/N=C/C(=C\N)C[C@@H](NC(=O)OCc1ccccc1)C(=O)NC(C)(C)Cn1cc(C(C)(C)F)cn1.

What is the InChIKey of benzyl N-[(Z,2R)-5-amino-1-[[1-[4-(2-fluoropropan-2-yl)pyrazol-1-yl]-2-methylpropan-2-yl]amino]-4-methanimidoyl-1-oxopent-4-en-2-yl]carbamate?

The InChIKey is YYUFWDYLZZTXKK-NCIOXXJLSA-N. The full InChI is InChI=1S/C24H33FN6O3/c1-23(2,16-31-14-19(13-28-31)24(3,4)25)30-21(32)20(10-18(11-26)12-27)29-22(33)34-15-17-8-6-5-7-9-17/h5-9,11-14,20,26H,10,15-16,27H2,1-4H3,(H,29,33)(H,30,32)/b18-12-,26-11+/t20-/m1/s1.

What are the key properties of benzyl N-[(Z,2R)-5-amino-1-[[1-[4-(2-fluoropropan-2-yl)pyrazol-1-yl]-2-methylpropan-2-yl]amino]-4-methanimidoyl-1-oxopent-4-en-2-yl]carbamate?

benzyl N-[(Z,2R)-5-amino-1-[[1-[4-(2-fluoropropan-2-yl)pyrazol-1-yl]-2-methylpropan-2-yl]amino]-4-methanimidoyl-1-oxopent-4-en-2-yl]carbamate has a molecular weight of 472.57 g/mol, XLogP of 3.16, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(Z,2R)-5-amino-1-[[1-[4-(2-fluoropropan-2-yl)pyrazol-1-yl]-2-methylpropan-2-yl]amino]-4-methanimidoyl-1-oxopent-4-en-2-yl]carbamate is sourced from PubChem (CID 178058393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).