[(1R)-3-methyl-1-[[(5S)-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-6-(naphthalen-2-ylmethylamino)-6-oxohexanoyl]amino]butyl]boronic acid

C29H43BN4O7 — CID 54584387

IUPAC[(1R)-3-methyl-1-[[(5S)-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-6-(naphthalen-2-ylmethylamino)-6-oxohexanoyl]amino]butyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)CCC[C@H](NC(=O)CNC(=O)OC(C)(C)C)C(=O)NCc1ccc2ccccc2c1)B(O)O
InChIInChI=1S/C29H43BN4O7/c1-19(2)15-24(30(39)40)34-25(35)12-8-11-23(33-26(36)18-32-28(38)41-29(3,4)5)27(37)31-17-20-13-14-21-9-6-7-10-22(21)16-20/h6-7,9-10,13-14,16,19,23-24,39-40H,8,11-12,15,17-18H2,1-5H3,(H,31,37)(H,32,38)(H,33,36)(H,34,35)/t23-,24-/m0/s1
InChIKeySSXPMEGFFVUGLY-ZEQRLZLVSA-N
MW570.50 g/mol
LogP2.18
Rot. Bonds14

About [(1R)-3-methyl-1-[[(5S)-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-6-(naphthalen-2-ylmethylamino)-6-oxohexanoyl]amino]butyl]boronic acid

[(1R)-3-methyl-1-[[(5S)-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-6-(naphthalen-2-ylmethylamino)-6-oxohexanoyl]amino]butyl]boronic acid (PubChem CID 54584387) has the molecular formula C29H43BN4O7 and a molecular weight of 570.50 g/mol. Its IUPAC name is [(1R)-3-methyl-1-[[(5S)-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-6-(naphthalen-2-ylmethylamino)-6-oxohexanoyl]amino]butyl]boronic acid.

Molecular Properties

Compound Name[(1R)-3-methyl-1-[[(5S)-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-6-(naphthalen-2-ylmethylamino)-6-oxohexanoyl]amino]butyl]boronic acid
PubChem CID54584387
Molecular FormulaC29H43BN4O7
Molecular Weight570.50 g/mol
Exact Mass570.32
IUPAC Name[(1R)-3-methyl-1-[[(5S)-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-6-(naphthalen-2-ylmethylamino)-6-oxohexanoyl]amino]butyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)CCC[C@H](NC(=O)CNC(=O)OC(C)(C)C)C(=O)NCc1ccc2ccccc2c1)B(O)O
InChIInChI=1S/C29H43BN4O7/c1-19(2)15-24(30(39)40)34-25(35)12-8-11-23(33-26(36)18-32-28(38)41-29(3,4)5)27(37)31-17-20-13-14-21-9-6-7-10-22(21)16-20/h6-7,9-10,13-14,16,19,23-24,39-40H,8,11-12,15,17-18H2,1-5H3,(H,31,37)(H,32,38)(H,33,36)(H,34,35)/t23-,24-/m0/s1
InChIKeySSXPMEGFFVUGLY-ZEQRLZLVSA-N
XLogP2.18
TPSA166.09 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.50
LogP ≤ 52.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R)-3-methyl-1-[[(5S)-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-6-(naphthalen-2-ylmethylamino)-6-oxohexanoyl]amino]butyl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R)-3-methyl-1-[[(5S)-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-6-(naphthalen-2-ylmethylamino)-6-oxohexanoyl]amino]butyl]boronic acid?
The IUPAC name of [(1R)-3-methyl-1-[[(5S)-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-6-(naphthalen-2-ylmethylamino)-6-oxohexanoyl]amino]butyl]boronic acid (CID 54584387) is [(1R)-3-methyl-1-[[(5S)-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-6-(naphthalen-2-ylmethylamino)-6-oxohexanoyl]amino]butyl]boronic acid.
What is the SMILES notation for [(1R)-3-methyl-1-[[(5S)-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-6-(naphthalen-2-ylmethylamino)-6-oxohexanoyl]amino]butyl]boronic acid?
The canonical SMILES for [(1R)-3-methyl-1-[[(5S)-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-6-(naphthalen-2-ylmethylamino)-6-oxohexanoyl]amino]butyl]boronic acid is CC(C)C[C@H](NC(=O)CCC[C@H](NC(=O)CNC(=O)OC(C)(C)C)C(=O)NCc1ccc2ccccc2c1)B(O)O.
What is the InChIKey of [(1R)-3-methyl-1-[[(5S)-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-6-(naphthalen-2-ylmethylamino)-6-oxohexanoyl]amino]butyl]boronic acid?
The InChIKey is SSXPMEGFFVUGLY-ZEQRLZLVSA-N. The full InChI is InChI=1S/C29H43BN4O7/c1-19(2)15-24(30(39)40)34-25(35)12-8-11-23(33-26(36)18-32-28(38)41-29(3,4)5)27(37)31-17-20-13-14-21-9-6-7-10-22(21)16-20/h6-7,9-10,13-14,16,19,23-24,39-40H,8,11-12,15,17-18H2,1-5H3,(H,31,37)(H,32,38)(H,33,36)(H,34,35)/t23-,24-/m0/s1.
What are the key properties of [(1R)-3-methyl-1-[[(5S)-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-6-(naphthalen-2-ylmethylamino)-6-oxohexanoyl]amino]butyl]boronic acid?
[(1R)-3-methyl-1-[[(5S)-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-6-(naphthalen-2-ylmethylamino)-6-oxohexanoyl]amino]butyl]boronic acid has a molecular weight of 570.50 g/mol, XLogP of 2.18, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-methyl-1-[[(5S)-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-6-(naphthalen-2-ylmethylamino)-6-oxohexanoyl]amino]butyl]boronic acid is sourced from PubChem (CID 54584387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).