(3R)-3-[[(4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid

About (3R)-3-[[(4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid

(3R)-3-[[(4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 170523745) has the molecular formula C30H29B2N3O9 and a molecular weight of 597.20 g/mol. Its IUPAC name is (3R)-3-[[(4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name	(3R)-3-[[(4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID	170523745
Molecular Formula	C30H29B2N3O9
Molecular Weight	597.20 g/mol
Exact Mass	597.21
IUPAC Name	(3R)-3-[[(4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
SMILES	O=C(O)C[C@@H](NC(=O)C1C[C@@H](NC(=O)c2ccc3c(c2)B(O)OC3)CN1C(=O)c1ccc2c(c1)B(O)OC2)c1ccccc1
InChI	InChI=1S/C30H29B2N3O9/c36-27(37)13-25(17-4-2-1-3-5-17)34-29(39)26-12-22(33-28(38)18-6-8-20-15-43-31(41)23(20)10-18)14-35(26)30(40)19-7-9-21-16-44-32(42)24(21)11-19/h1-11,22,25-26,41-42H,12-16H2,(H,33,38)(H,34,39)(H,36,37)/t22-,25-,26?/m1/s1
InChIKey	XZKQTBDQBHTSEM-NQXVELOOSA-N
XLogP	-0.53
TPSA	174.73 Å²
H-Bond Donors	5
H-Bond Acceptors	8
Rotatable Bonds	8
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.20
LogP ≤ 5	-0.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (3R)-3-[[(4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid (CID 170523745) is (3R)-3-[[(4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (3R)-3-[[(4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (3R)-3-[[(4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid is O=C(O)C[C@@H](NC(=O)C1C[C@@H](NC(=O)c2ccc3c(c2)B(O)OC3)CN1C(=O)c1ccc2c(c1)B(O)OC2)c1ccccc1.

What is the InChIKey of (3R)-3-[[(4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?

The InChIKey is XZKQTBDQBHTSEM-NQXVELOOSA-N. The full InChI is InChI=1S/C30H29B2N3O9/c36-27(37)13-25(17-4-2-1-3-5-17)34-29(39)26-12-22(33-28(38)18-6-8-20-15-43-31(41)23(20)10-18)14-35(26)30(40)19-7-9-21-16-44-32(42)24(21)11-19/h1-11,22,25-26,41-42H,12-16H2,(H,33,38)(H,34,39)(H,36,37)/t22-,25-,26?/m1/s1.

What are the key properties of (3R)-3-[[(4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?

(3R)-3-[[(4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 597.20 g/mol, XLogP of -0.53, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[(4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 170523745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).