[5-[(2S)-2-[[(2R,3S)-6-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylhexanoyl]amino]-3-methoxy-3-oxopropyl]-2-methoxyphenyl]boronic acid

C31H44BNO9 — CID 134880145

IUPAC[5-[(2S)-2-[[(2R,3S)-6-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylhexanoyl]amino]-3-methoxy-3-oxopropyl]-2-methoxyphenyl]boronic acid
SMILESCOC(=O)[C@H](Cc1ccc(OC)c(B(O)O)c1)NC(=O)[C@H](C(C)C)[C@H](CCCc1ccc(O)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C31H44BNO9/c1-19(2)27(23(29(36)42-31(3,4)5)10-8-9-20-11-14-22(34)15-12-20)28(35)33-25(30(37)41-7)18-21-13-16-26(40-6)24(17-21)32(38)39/h11-17,19,23,25,27,34,38-39H,8-10,18H2,1-7H3,(H,33,35)/t23-,25-,27+/m0/s1
InChIKeyCPQSRAXHPLDSBK-SCTDOJESSA-N
MW585.50 g/mol
LogP2.53
Rot. Bonds14

About [5-[(2S)-2-[[(2R,3S)-6-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylhexanoyl]amino]-3-methoxy-3-oxopropyl]-2-methoxyphenyl]boronic acid

[5-[(2S)-2-[[(2R,3S)-6-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylhexanoyl]amino]-3-methoxy-3-oxopropyl]-2-methoxyphenyl]boronic acid (PubChem CID 134880145) has the molecular formula C31H44BNO9 and a molecular weight of 585.50 g/mol. Its IUPAC name is [5-[(2S)-2-[[(2R,3S)-6-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylhexanoyl]amino]-3-methoxy-3-oxopropyl]-2-methoxyphenyl]boronic acid.

Molecular Properties

Compound Name[5-[(2S)-2-[[(2R,3S)-6-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylhexanoyl]amino]-3-methoxy-3-oxopropyl]-2-methoxyphenyl]boronic acid
PubChem CID134880145
Molecular FormulaC31H44BNO9
Molecular Weight585.50 g/mol
Exact Mass585.31
IUPAC Name[5-[(2S)-2-[[(2R,3S)-6-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylhexanoyl]amino]-3-methoxy-3-oxopropyl]-2-methoxyphenyl]boronic acid
SMILESCOC(=O)[C@H](Cc1ccc(OC)c(B(O)O)c1)NC(=O)[C@H](C(C)C)[C@H](CCCc1ccc(O)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C31H44BNO9/c1-19(2)27(23(29(36)42-31(3,4)5)10-8-9-20-11-14-22(34)15-12-20)28(35)33-25(30(37)41-7)18-21-13-16-26(40-6)24(17-21)32(38)39/h11-17,19,23,25,27,34,38-39H,8-10,18H2,1-7H3,(H,33,35)/t23-,25-,27+/m0/s1
InChIKeyCPQSRAXHPLDSBK-SCTDOJESSA-N
XLogP2.53
TPSA151.62 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.50
LogP ≤ 52.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [5-[(2S)-2-[[(2R,3S)-6-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylhexanoyl]amino]-3-methoxy-3-oxopropyl]-2-methoxyphenyl]boronic acid with MolForge

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Related Compounds

[4-[2-[[(2R,3S)-6-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylhexanoyl]amino]ethyl]phenyl]boronic acid
CID 134880144
[5-[2-[[3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-2-methoxyphenyl]boronic acid
CID 78159495
methyl (2S)-5-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 164717567
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoyl]amino]propanoate
CID 102386415
methyl 3-(4-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoate
CID 175129448
(2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenyl-2-propan-2-ylhexanoic acid
CID 20658003
methyl 3-(4-hydroxy-3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 22571735
methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate
CID 139658611
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 102254689
methyl (2S)-3-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10342355
methyl (2S,3S)-3-hydroxy-2-[[(2R)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate
CID 7032273
methyl (2R,3R)-3-hydroxy-2-[[(2R)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate
CID 7072710

Frequently Asked Questions

What is the IUPAC name of [5-[(2S)-2-[[(2R,3S)-6-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylhexanoyl]amino]-3-methoxy-3-oxopropyl]-2-methoxyphenyl]boronic acid?
The IUPAC name of [5-[(2S)-2-[[(2R,3S)-6-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylhexanoyl]amino]-3-methoxy-3-oxopropyl]-2-methoxyphenyl]boronic acid (CID 134880145) is [5-[(2S)-2-[[(2R,3S)-6-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylhexanoyl]amino]-3-methoxy-3-oxopropyl]-2-methoxyphenyl]boronic acid.
What is the SMILES notation for [5-[(2S)-2-[[(2R,3S)-6-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylhexanoyl]amino]-3-methoxy-3-oxopropyl]-2-methoxyphenyl]boronic acid?
The canonical SMILES for [5-[(2S)-2-[[(2R,3S)-6-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylhexanoyl]amino]-3-methoxy-3-oxopropyl]-2-methoxyphenyl]boronic acid is COC(=O)[C@H](Cc1ccc(OC)c(B(O)O)c1)NC(=O)[C@H](C(C)C)[C@H](CCCc1ccc(O)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of [5-[(2S)-2-[[(2R,3S)-6-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylhexanoyl]amino]-3-methoxy-3-oxopropyl]-2-methoxyphenyl]boronic acid?
The InChIKey is CPQSRAXHPLDSBK-SCTDOJESSA-N. The full InChI is InChI=1S/C31H44BNO9/c1-19(2)27(23(29(36)42-31(3,4)5)10-8-9-20-11-14-22(34)15-12-20)28(35)33-25(30(37)41-7)18-21-13-16-26(40-6)24(17-21)32(38)39/h11-17,19,23,25,27,34,38-39H,8-10,18H2,1-7H3,(H,33,35)/t23-,25-,27+/m0/s1.
What are the key properties of [5-[(2S)-2-[[(2R,3S)-6-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylhexanoyl]amino]-3-methoxy-3-oxopropyl]-2-methoxyphenyl]boronic acid?
[5-[(2S)-2-[[(2R,3S)-6-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylhexanoyl]amino]-3-methoxy-3-oxopropyl]-2-methoxyphenyl]boronic acid has a molecular weight of 585.50 g/mol, XLogP of 2.53, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2S)-2-[[(2R,3S)-6-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylhexanoyl]amino]-3-methoxy-3-oxopropyl]-2-methoxyphenyl]boronic acid is sourced from PubChem (CID 134880145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).