(2S)-N-(cyanomethyl)-4-methyl-2-[[(S)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-thiophen-2-ylmethyl]amino]pentanamide

C25H34BN3O3S — CID 87345850

IUPAC(2S)-N-(cyanomethyl)-4-methyl-2-[[(S)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-thiophen-2-ylmethyl]amino]pentanamide
SMILESCC(C)C[C@H](N[C@@H](c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)c1cccs1)C(=O)NCC#N
InChIInChI=1S/C25H34BN3O3S/c1-17(2)16-20(23(30)28-14-13-27)29-22(21-8-7-15-33-21)18-9-11-19(12-10-18)26-31-24(3,4)25(5,6)32-26/h7-12,15,17,20,22,29H,14,16H2,1-6H3,(H,28,30)/t20-,22-/m0/s1
InChIKeyHWJOKJGPLDQDNH-UNMCSNQZSA-N
MW467.44 g/mol
LogP3.78
Rot. Bonds9

About (2S)-N-(cyanomethyl)-4-methyl-2-[[(S)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-thiophen-2-ylmethyl]amino]pentanamide

(2S)-N-(cyanomethyl)-4-methyl-2-[[(S)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-thiophen-2-ylmethyl]amino]pentanamide (PubChem CID 87345850) has the molecular formula C25H34BN3O3S and a molecular weight of 467.44 g/mol. Its IUPAC name is (2S)-N-(cyanomethyl)-4-methyl-2-[[(S)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-thiophen-2-ylmethyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-(cyanomethyl)-4-methyl-2-[[(S)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-thiophen-2-ylmethyl]amino]pentanamide
PubChem CID87345850
Molecular FormulaC25H34BN3O3S
Molecular Weight467.44 g/mol
Exact Mass467.24
IUPAC Name(2S)-N-(cyanomethyl)-4-methyl-2-[[(S)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-thiophen-2-ylmethyl]amino]pentanamide
SMILESCC(C)C[C@H](N[C@@H](c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)c1cccs1)C(=O)NCC#N
InChIInChI=1S/C25H34BN3O3S/c1-17(2)16-20(23(30)28-14-13-27)29-22(21-8-7-15-33-21)18-9-11-19(12-10-18)26-31-24(3,4)25(5,6)32-26/h7-12,15,17,20,22,29H,14,16H2,1-6H3,(H,28,30)/t20-,22-/m0/s1
InChIKeyHWJOKJGPLDQDNH-UNMCSNQZSA-N
XLogP3.78
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.44
LogP ≤ 53.78
H-Bond Donors ≤ 52
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)-N-(cyanomethyl)-4-methyl-2-[[(S)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-thiophen-2-ylmethyl]amino]pentanamide?
The IUPAC name of (2S)-N-(cyanomethyl)-4-methyl-2-[[(S)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-thiophen-2-ylmethyl]amino]pentanamide (CID 87345850) is (2S)-N-(cyanomethyl)-4-methyl-2-[[(S)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-thiophen-2-ylmethyl]amino]pentanamide.
What is the SMILES notation for (2S)-N-(cyanomethyl)-4-methyl-2-[[(S)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-thiophen-2-ylmethyl]amino]pentanamide?
The canonical SMILES for (2S)-N-(cyanomethyl)-4-methyl-2-[[(S)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-thiophen-2-ylmethyl]amino]pentanamide is CC(C)C[C@H](N[C@@H](c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)c1cccs1)C(=O)NCC#N.
What is the InChIKey of (2S)-N-(cyanomethyl)-4-methyl-2-[[(S)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-thiophen-2-ylmethyl]amino]pentanamide?
The InChIKey is HWJOKJGPLDQDNH-UNMCSNQZSA-N. The full InChI is InChI=1S/C25H34BN3O3S/c1-17(2)16-20(23(30)28-14-13-27)29-22(21-8-7-15-33-21)18-9-11-19(12-10-18)26-31-24(3,4)25(5,6)32-26/h7-12,15,17,20,22,29H,14,16H2,1-6H3,(H,28,30)/t20-,22-/m0/s1.
What are the key properties of (2S)-N-(cyanomethyl)-4-methyl-2-[[(S)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-thiophen-2-ylmethyl]amino]pentanamide?
(2S)-N-(cyanomethyl)-4-methyl-2-[[(S)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-thiophen-2-ylmethyl]amino]pentanamide has a molecular weight of 467.44 g/mol, XLogP of 3.78, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(cyanomethyl)-4-methyl-2-[[(S)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-thiophen-2-ylmethyl]amino]pentanamide is sourced from PubChem (CID 87345850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).