(4R)-2-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-4-[2-(dimethylamino)-2-oxoethyl]-N,N-dimethyl-6-oxo-1,3,2-dioxaborinane-4-carboxamide

C25H34BCl2N3O7 — CID 148754054

About (4R)-2-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-4-[2-(dimethylamino)-2-oxoethyl]-N,N-dimethyl-6-oxo-1,3,2-dioxaborinane-4-carboxamide

(4R)-2-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-4-[2-(dimethylamino)-2-oxoethyl]-N,N-dimethyl-6-oxo-1,3,2-dioxaborinane-4-carboxamide (PubChem CID 148754054) has the molecular formula C25H34BCl2N3O7 and a molecular weight of 570.28 g/mol. Its IUPAC name is (4R)-2-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-4-[2-(dimethylamino)-2-oxoethyl]-N,N-dimethyl-6-oxo-1,3,2-dioxaborinane-4-carboxamide.

Molecular Properties

• Compound Name: (4R)-2-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-4-[2-(dimethylamino)-2-oxoethyl]-N,N-dimethyl-6-oxo-1,3,2-dioxaborinane-4-carboxamide
• PubChem CID: 148754054
• Molecular Formula: C25H34BCl2N3O7
• Molecular Weight: 570.28 g/mol
• Exact Mass: 569.19
• IUPAC Name: (4R)-2-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-4-[2-(dimethylamino)-2-oxoethyl]-N,N-dimethyl-6-oxo-1,3,2-dioxaborinane-4-carboxamide
• SMILES: CC(C)C[C@H](CC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B1OC(=O)C[C@](CC(=O)N(C)C)(C(=O)N(C)C)O1
• InChI: InChI=1S/C25H34BCl2N3O7/c1-15(2)9-16(10-18(32)14-29-23(35)19-11-17(27)7-8-20(19)28)26-37-22(34)13-25(38-26,24(36)31(5)6)12-21(33)30(3)4/h7-8,11,15-16H,9-10,12-14H2,1-6H3,(H,29,35)/t16-,25-/m1/s1
• InChIKey: OFGLZRAXWYKBBU-PUAOIOHZSA-N
• XLogP: 2.86
• TPSA: 122.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.28
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-2-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-4-[2-(dimethylamino)-2-oxoethyl]-N,N-dimethyl-6-oxo-1,3,2-dioxaborinane-4-carboxamide?

The IUPAC name of (4R)-2-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-4-[2-(dimethylamino)-2-oxoethyl]-N,N-dimethyl-6-oxo-1,3,2-dioxaborinane-4-carboxamide (CID 148754054) is (4R)-2-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-4-[2-(dimethylamino)-2-oxoethyl]-N,N-dimethyl-6-oxo-1,3,2-dioxaborinane-4-carboxamide.

What is the SMILES notation for (4R)-2-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-4-[2-(dimethylamino)-2-oxoethyl]-N,N-dimethyl-6-oxo-1,3,2-dioxaborinane-4-carboxamide?

The canonical SMILES for (4R)-2-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-4-[2-(dimethylamino)-2-oxoethyl]-N,N-dimethyl-6-oxo-1,3,2-dioxaborinane-4-carboxamide is CC(C)C[C@H](CC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B1OC(=O)C[C@](CC(=O)N(C)C)(C(=O)N(C)C)O1.

What is the InChIKey of (4R)-2-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-4-[2-(dimethylamino)-2-oxoethyl]-N,N-dimethyl-6-oxo-1,3,2-dioxaborinane-4-carboxamide?

The InChIKey is OFGLZRAXWYKBBU-PUAOIOHZSA-N. The full InChI is InChI=1S/C25H34BCl2N3O7/c1-15(2)9-16(10-18(32)14-29-23(35)19-11-17(27)7-8-20(19)28)26-37-22(34)13-25(38-26,24(36)31(5)6)12-21(33)30(3)4/h7-8,11,15-16H,9-10,12-14H2,1-6H3,(H,29,35)/t16-,25-/m1/s1.

What are the key properties of (4R)-2-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-4-[2-(dimethylamino)-2-oxoethyl]-N,N-dimethyl-6-oxo-1,3,2-dioxaborinane-4-carboxamide?

(4R)-2-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-4-[2-(dimethylamino)-2-oxoethyl]-N,N-dimethyl-6-oxo-1,3,2-dioxaborinane-4-carboxamide has a molecular weight of 570.28 g/mol, XLogP of 2.86, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-2-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-4-[2-(dimethylamino)-2-oxoethyl]-N,N-dimethyl-6-oxo-1,3,2-dioxaborinane-4-carboxamide is sourced from PubChem (CID 148754054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).