(2S)-2-[cyanomethyl-[(S)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]amino]-4-methylpentanamide

C28H35BF3N3O4 — CID 87345474

IUPAC(2S)-2-[cyanomethyl-[(S)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@@H](C(N)=O)N(CC#N)[C@H](c1ccc(OC(F)(F)F)cc1)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C28H35BF3N3O4/c1-18(2)17-23(25(34)36)35(16-15-33)24(20-9-13-22(14-10-20)37-28(30,31)32)19-7-11-21(12-8-19)29-38-26(3,4)27(5,6)39-29/h7-14,18,23-24H,16-17H2,1-6H3,(H2,34,36)/t23-,24-/m0/s1
InChIKeyLMUZWNSATRBZSZ-ZEQRLZLVSA-N
MW545.41 g/mol
LogP4.70
Rot. Bonds10

About (2S)-2-[cyanomethyl-[(S)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]amino]-4-methylpentanamide

(2S)-2-[cyanomethyl-[(S)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]amino]-4-methylpentanamide (PubChem CID 87345474) has the molecular formula C28H35BF3N3O4 and a molecular weight of 545.41 g/mol. Its IUPAC name is (2S)-2-[cyanomethyl-[(S)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[cyanomethyl-[(S)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]amino]-4-methylpentanamide
PubChem CID87345474
Molecular FormulaC28H35BF3N3O4
Molecular Weight545.41 g/mol
Exact Mass545.27
IUPAC Name(2S)-2-[cyanomethyl-[(S)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@@H](C(N)=O)N(CC#N)[C@H](c1ccc(OC(F)(F)F)cc1)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C28H35BF3N3O4/c1-18(2)17-23(25(34)36)35(16-15-33)24(20-9-13-22(14-10-20)37-28(30,31)32)19-7-11-21(12-8-19)29-38-26(3,4)27(5,6)39-29/h7-14,18,23-24H,16-17H2,1-6H3,(H2,34,36)/t23-,24-/m0/s1
InChIKeyLMUZWNSATRBZSZ-ZEQRLZLVSA-N
XLogP4.70
TPSA97.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.41
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[cyanomethyl-[(S)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]amino]-4-methylpentanamide?
The IUPAC name of (2S)-2-[cyanomethyl-[(S)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]amino]-4-methylpentanamide (CID 87345474) is (2S)-2-[cyanomethyl-[(S)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]amino]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[cyanomethyl-[(S)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]amino]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[cyanomethyl-[(S)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]amino]-4-methylpentanamide is CC(C)C[C@@H](C(N)=O)N(CC#N)[C@H](c1ccc(OC(F)(F)F)cc1)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of (2S)-2-[cyanomethyl-[(S)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]amino]-4-methylpentanamide?
The InChIKey is LMUZWNSATRBZSZ-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H35BF3N3O4/c1-18(2)17-23(25(34)36)35(16-15-33)24(20-9-13-22(14-10-20)37-28(30,31)32)19-7-11-21(12-8-19)29-38-26(3,4)27(5,6)39-29/h7-14,18,23-24H,16-17H2,1-6H3,(H2,34,36)/t23-,24-/m0/s1.
What are the key properties of (2S)-2-[cyanomethyl-[(S)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]amino]-4-methylpentanamide?
(2S)-2-[cyanomethyl-[(S)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]amino]-4-methylpentanamide has a molecular weight of 545.41 g/mol, XLogP of 4.70, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[cyanomethyl-[(S)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]amino]-4-methylpentanamide is sourced from PubChem (CID 87345474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).