[(1R)-3-methyl-1-[[(2S)-3-[(4-methylbenzoyl)amino]-2-[(5-phenylpyridine-3-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-[(5-phenylpyridine-3-carbonyl)amino]propanoyl]amino]butyl]boronic acid	English Name	[(1R)-3-methyl-1-[[(2S)-3-[(4-methylbenzoyl)amino]-2-[(5-phenylpyridine-3-carbonyl)amino]propanoyl]amino]butyl]boronic acid
	CAS NO.	N/A	Molecular Weight	516.4
	Density	N/A	Boiling Point	N/A
	Molecular Formula	C₂₈H₃₃BN₄O₅	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-[(5-phenylpyridine-3-carbonyl)amino]propanoyl]amino]butyl]boronic acid

Molecular Formula	C28H33BN4O5
Molecular Weight	516.4
Exact Mass	516.2544003
LogP	0.00
Standard SMILES	Cc1ccc(C(=O)NCC(NC(=O)c2cncc(-c3ccccc3)c2)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=CN=CC(=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=CN=CC(=C2)C3=CC=CC=C3)(O)O
Standard InChI Identifier	InChI=1S/C28H33BN4O5/c1-18(2)13-25(29(37)38)33-28(36)24(17-31-26(34)21-11-9-19(3)10-12-21)32-27(35)23-14-22(15-30-16-23)20-7-5-4-6-8-20/h4-12,14-16,18,24-25,37-38H,13,17H2,1-3H3,(H,31,34)(H,32,35)(H,33,36)/t24-,25-/m0/s1
Standard InChI Key	XTFALOWYHJXGOF-DQEYMECFSA-N
Compound Complexity	768.00
computational chemistry	Hydrogen Bond Acceptor Count：6 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：516.2544003