(3S)-3-[[(2S)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-5-methylhexanoic acid

C28H33B2N3O9 — CID 170597407

IUPAC(3S)-3-[[(2S)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-5-methylhexanoic acid
SMILESCC(C)C[C@@H](CC(=O)O)NC(=O)[C@@H]1CC(NC(=O)c2ccc3c(c2)B(O)OC3)CN1C(=O)c1ccc2c(c1)B(O)OC2
InChIInChI=1S/C28H33B2N3O9/c1-15(2)7-20(11-25(34)35)31-27(37)24-10-21(32-26(36)16-3-5-18-13-41-29(39)22(18)8-16)12-33(24)28(38)17-4-6-19-14-42-30(40)23(19)9-17/h3-6,8-9,15,20-21,24,39-40H,7,10-14H2,1-2H3,(H,31,37)(H,32,36)(H,34,35)/t20-,21?,24-/m0/s1
InChIKeyLXZSGLJXCJTLBN-ARGHZKTBSA-N
MW577.21 g/mol
LogP-0.86
Rot. Bonds9

About (3S)-3-[[(2S)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-5-methylhexanoic acid

(3S)-3-[[(2S)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-5-methylhexanoic acid (PubChem CID 170597407) has the molecular formula C28H33B2N3O9 and a molecular weight of 577.21 g/mol. Its IUPAC name is (3S)-3-[[(2S)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-5-methylhexanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-5-methylhexanoic acid
PubChem CID170597407
Molecular FormulaC28H33B2N3O9
Molecular Weight577.21 g/mol
Exact Mass577.24
IUPAC Name(3S)-3-[[(2S)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-5-methylhexanoic acid
SMILESCC(C)C[C@@H](CC(=O)O)NC(=O)[C@@H]1CC(NC(=O)c2ccc3c(c2)B(O)OC3)CN1C(=O)c1ccc2c(c1)B(O)OC2
InChIInChI=1S/C28H33B2N3O9/c1-15(2)7-20(11-25(34)35)31-27(37)24-10-21(32-26(36)16-3-5-18-13-41-29(39)22(18)8-16)12-33(24)28(38)17-4-6-19-14-42-30(40)23(19)9-17/h3-6,8-9,15,20-21,24,39-40H,7,10-14H2,1-2H3,(H,31,37)(H,32,36)(H,34,35)/t20-,21?,24-/m0/s1
InChIKeyLXZSGLJXCJTLBN-ARGHZKTBSA-N
XLogP-0.86
TPSA174.73 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.21
LogP ≤ 5-0.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3S)-3-[[(2S)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-5-methylhexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-5-methylhexanoic acid?
The IUPAC name of (3S)-3-[[(2S)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-5-methylhexanoic acid (CID 170597407) is (3S)-3-[[(2S)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-5-methylhexanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-5-methylhexanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-5-methylhexanoic acid is CC(C)C[C@@H](CC(=O)O)NC(=O)[C@@H]1CC(NC(=O)c2ccc3c(c2)B(O)OC3)CN1C(=O)c1ccc2c(c1)B(O)OC2.
What is the InChIKey of (3S)-3-[[(2S)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-5-methylhexanoic acid?
The InChIKey is LXZSGLJXCJTLBN-ARGHZKTBSA-N. The full InChI is InChI=1S/C28H33B2N3O9/c1-15(2)7-20(11-25(34)35)31-27(37)24-10-21(32-26(36)16-3-5-18-13-41-29(39)22(18)8-16)12-33(24)28(38)17-4-6-19-14-42-30(40)23(19)9-17/h3-6,8-9,15,20-21,24,39-40H,7,10-14H2,1-2H3,(H,31,37)(H,32,36)(H,34,35)/t20-,21?,24-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-5-methylhexanoic acid?
(3S)-3-[[(2S)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-5-methylhexanoic acid has a molecular weight of 577.21 g/mol, XLogP of -0.86, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-5-methylhexanoic acid is sourced from PubChem (CID 170597407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).