(4S)-4-[[(2S)-2-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]-5-[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborol-6-yl]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

C31H32B2F6N2O11 — CID 164964672

IUPAC(4S)-4-[[(2S)-2-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]-5-[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborol-6-yl]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)c1cc2c(c(C(F)(F)F)c1)COB2O)NC(=O)c1cc2c(c(C(F)(F)F)c1)COB2O
InChIInChI=1S/C31H32B2F6N2O11/c1-29(2,3)52-28(47)23(5-7-25(43)44)41-27(46)22(40-26(45)15-9-19(31(37,38)39)17-13-51-33(49)21(17)11-15)4-6-24(42)14-8-18(30(34,35)36)16-12-50-32(48)20(16)10-14/h8-11,22-23,48-49H,4-7,12-13H2,1-3H3,(H,40,45)(H,41,46)(H,43,44)/t22-,23-/m0/s1
InChIKeyCHURORHNKJMSAK-GOTSBHOMSA-N
MW744.21 g/mol
LogP1.61
Rot. Bonds12

About (4S)-4-[[(2S)-2-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]-5-[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborol-6-yl]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]-5-[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborol-6-yl]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (PubChem CID 164964672) has the molecular formula C31H32B2F6N2O11 and a molecular weight of 744.21 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]-5-[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborol-6-yl]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(2S)-2-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]-5-[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborol-6-yl]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
PubChem CID164964672
Molecular FormulaC31H32B2F6N2O11
Molecular Weight744.21 g/mol
Exact Mass744.21
IUPAC Name(4S)-4-[[(2S)-2-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]-5-[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborol-6-yl]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)c1cc2c(c(C(F)(F)F)c1)COB2O)NC(=O)c1cc2c(c(C(F)(F)F)c1)COB2O
InChIInChI=1S/C31H32B2F6N2O11/c1-29(2,3)52-28(47)23(5-7-25(43)44)41-27(46)22(40-26(45)15-9-19(31(37,38)39)17-13-51-33(49)21(17)11-15)4-6-24(42)14-8-18(30(34,35)36)16-12-50-32(48)20(16)10-14/h8-11,22-23,48-49H,4-7,12-13H2,1-3H3,(H,40,45)(H,41,46)(H,43,44)/t22-,23-/m0/s1
InChIKeyCHURORHNKJMSAK-GOTSBHOMSA-N
XLogP1.61
TPSA197.79 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500744.21
LogP ≤ 51.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4S)-4-[[(2S)-2-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]-5-[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborol-6-yl]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]-5-[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborol-6-yl]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[[(2S)-2-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]-5-[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborol-6-yl]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (CID 164964672) is (4S)-4-[[(2S)-2-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]-5-[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborol-6-yl]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[[(2S)-2-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]-5-[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborol-6-yl]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[[(2S)-2-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]-5-[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborol-6-yl]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is CC(C)(C)OC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)c1cc2c(c(C(F)(F)F)c1)COB2O)NC(=O)c1cc2c(c(C(F)(F)F)c1)COB2O.
What is the InChIKey of (4S)-4-[[(2S)-2-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]-5-[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborol-6-yl]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The InChIKey is CHURORHNKJMSAK-GOTSBHOMSA-N. The full InChI is InChI=1S/C31H32B2F6N2O11/c1-29(2,3)52-28(47)23(5-7-25(43)44)41-27(46)22(40-26(45)15-9-19(31(37,38)39)17-13-51-33(49)21(17)11-15)4-6-24(42)14-8-18(30(34,35)36)16-12-50-32(48)20(16)10-14/h8-11,22-23,48-49H,4-7,12-13H2,1-3H3,(H,40,45)(H,41,46)(H,43,44)/t22-,23-/m0/s1.
What are the key properties of (4S)-4-[[(2S)-2-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]-5-[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborol-6-yl]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
(4S)-4-[[(2S)-2-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]-5-[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborol-6-yl]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid has a molecular weight of 744.21 g/mol, XLogP of 1.61, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-2-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]-5-[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborol-6-yl]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is sourced from PubChem (CID 164964672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).