[(1R)-3-methyl-1-[[(2S)-3-[(4-methylbenzoyl)amino]-2-[(6-phenylpyrazine-2-carbonyl)amino]propanoyl]amino]butyl]boronic acid

Update Time: 2025-04-25 16:33:36

	Common Name	[(1R)-3-methyl-1-[[(2S)-3-[(4-methylbenzoyl)amino]-2-[(6-phenylpyrazine-2-carbonyl)amino]propanoyl]amino]butyl]boronic acid	English Name	[(1R)-3-methyl-1-[[(2S)-3-[(4-methylbenzoyl)amino]-2-[(6-phenylpyrazine-2-carbonyl)amino]propanoyl]amino]butyl]boronic acid
	CAS NO.	N/A	Molecular Weight	517.4
	Density	N/A	Boiling Point	N/A
	Molecular Formula	C₂₇H₃₂BN₅O₅	Melting Point	N/A
	MSDS	N/A	Flash Point	N/A
	Symbol	N/A	Signal Word	N/A

Properties

English Name	[(1R)-3-methyl-1-[[(2S)-3-[(4-methylbenzoyl)amino]-2-[(6-phenylpyrazine-2-carbonyl)amino]propanoyl]amino]butyl]boronic acid

Molecular Formula	C27H32BN5O5
Molecular Weight	517.4
Exact Mass	517.2496493
LogP	0.00
Standard SMILES	Cc1ccc(C(=O)NCC(NC(=O)c2cncc(-c3ccccc3)n2)C(=O)NC(CC(C)C)B(O)O)cc1
Canonical SMILES	B(C(CC(C)C)NC(=O)C(CNC(=O)C1=CC=C(C=C1)C)NC(=O)C2=NC(=CN=C2)C3=CC=CC=C3)(O)O
Isomeric SMILES	B([C@H](CC(C)C)NC(=O)[C@H](CNC(=O)C1=CC=C(C=C1)C)NC(=O)C2=NC(=CN=C2)C3=CC=CC=C3)(O)O
Standard InChI Identifier	InChI=1S/C27H32BN5O5/c1-17(2)13-24(28(37)38)33-27(36)23(16-30-25(34)20-11-9-18(3)10-12-20)32-26(35)22-15-29-14-21(31-22)19-7-5-4-6-8-19/h4-12,14-15,17,23-24,37-38H,13,16H2,1-3H3,(H,30,34)(H,32,35)(H,33,36)/t23-,24-/m0/s1
Standard InChI Key	KUSAYOFPHVYYCP-ZEQRLZLVSA-N
Compound Complexity	771.00
computational chemistry	Hydrogen Bond Acceptor Count：7 Hydrogen Bond Donor Count：5 Rotatable Bond Count：11 Heavy Atom Count：38 Total Chiral Atom Count：2 Defined Chiral Atom Count：2 Undefined Chiral Atom Count：0 Total Chiral Bond Count：0 Defined Chiral Bond Count：0 Undefined Chiral Bond Count：0 Isotope Atom Count：0 Covalent Unit Count：1 Tautomer Count：-1 Monoisotopic Mass：517.2496493