(Z)-N-[1-[[1-(10,10-dimethyl-3,5-dioxa-4-borabicyclo[7.1.1]undecan-4-yl)-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(propylamino)but-2-enamide

C31H50BN3O4 — CID 142331430

About (Z)-N-[1-[[1-(10,10-dimethyl-3,5-dioxa-4-borabicyclo[7.1.1]undecan-4-yl)-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(propylamino)but-2-enamide

(Z)-N-[1-[[1-(10,10-dimethyl-3,5-dioxa-4-borabicyclo[7.1.1]undecan-4-yl)-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(propylamino)but-2-enamide (PubChem CID 142331430) has the molecular formula C31H50BN3O4 and a molecular weight of 539.57 g/mol. Its IUPAC name is (Z)-N-[1-[[1-(10,10-dimethyl-3,5-dioxa-4-borabicyclo[7.1.1]undecan-4-yl)-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(propylamino)but-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-[1-[[1-(10,10-dimethyl-3,5-dioxa-4-borabicyclo[7.1.1]undecan-4-yl)-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(propylamino)but-2-enamide
• PubChem CID: 142331430
• Molecular Formula: C31H50BN3O4
• Molecular Weight: 539.57 g/mol
• Exact Mass: 539.39
• IUPAC Name: (Z)-N-[1-[[1-(10,10-dimethyl-3,5-dioxa-4-borabicyclo[7.1.1]undecan-4-yl)-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(propylamino)but-2-enamide
• SMILES: C/C=C(\NCCC)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)B1OCCCC2CC(CO1)C2(C)C
• InChI: InChI=1S/C31H50BN3O4/c1-7-16-33-26(8-2)29(36)34-27(19-23-13-10-9-11-14-23)30(37)35-28(18-22(3)4)32-38-17-12-15-24-20-25(21-39-32)31(24,5)6/h8-11,13-14,22,24-25,27-28,33H,7,12,15-21H2,1-6H3,(H,34,36)(H,35,37)/b26-8-
• InChIKey: AHKUJFPGYHXMLG-KJJARBMXSA-N
• XLogP: 4.66
• TPSA: 88.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.57
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[1-[[1-(10,10-dimethyl-3,5-dioxa-4-borabicyclo[7.1.1]undecan-4-yl)-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(propylamino)but-2-enamide?

The IUPAC name of (Z)-N-[1-[[1-(10,10-dimethyl-3,5-dioxa-4-borabicyclo[7.1.1]undecan-4-yl)-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(propylamino)but-2-enamide (CID 142331430) is (Z)-N-[1-[[1-(10,10-dimethyl-3,5-dioxa-4-borabicyclo[7.1.1]undecan-4-yl)-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(propylamino)but-2-enamide.

What is the SMILES notation for (Z)-N-[1-[[1-(10,10-dimethyl-3,5-dioxa-4-borabicyclo[7.1.1]undecan-4-yl)-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(propylamino)but-2-enamide?

The canonical SMILES for (Z)-N-[1-[[1-(10,10-dimethyl-3,5-dioxa-4-borabicyclo[7.1.1]undecan-4-yl)-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(propylamino)but-2-enamide is C/C=C(\NCCC)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)B1OCCCC2CC(CO1)C2(C)C.

What is the InChIKey of (Z)-N-[1-[[1-(10,10-dimethyl-3,5-dioxa-4-borabicyclo[7.1.1]undecan-4-yl)-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(propylamino)but-2-enamide?

The InChIKey is AHKUJFPGYHXMLG-KJJARBMXSA-N. The full InChI is InChI=1S/C31H50BN3O4/c1-7-16-33-26(8-2)29(36)34-27(19-23-13-10-9-11-14-23)30(37)35-28(18-22(3)4)32-38-17-12-15-24-20-25(21-39-32)31(24,5)6/h8-11,13-14,22,24-25,27-28,33H,7,12,15-21H2,1-6H3,(H,34,36)(H,35,37)/b26-8-.

What are the key properties of (Z)-N-[1-[[1-(10,10-dimethyl-3,5-dioxa-4-borabicyclo[7.1.1]undecan-4-yl)-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(propylamino)but-2-enamide?

(Z)-N-[1-[[1-(10,10-dimethyl-3,5-dioxa-4-borabicyclo[7.1.1]undecan-4-yl)-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(propylamino)but-2-enamide has a molecular weight of 539.57 g/mol, XLogP of 4.66, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[1-[[1-(10,10-dimethyl-3,5-dioxa-4-borabicyclo[7.1.1]undecan-4-yl)-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(propylamino)but-2-enamide is sourced from PubChem (CID 142331430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).