6-[[2-[(1R)-3-amino-1-benzamido-3-oxopropyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]methyl]-N-[(1R)-3-amino-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]naphthalene-2-carboxamide

C36H46B2N4O8 — CID 164574468

IUPAC6-[[2-[(1R)-3-amino-1-benzamido-3-oxopropyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]methyl]-N-[(1R)-3-amino-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]naphthalene-2-carboxamide
SMILESCC1(C)OB([C@H](CC(N)=O)NC(=O)c2ccc3cc(CC4(C)OB([C@H](CC(N)=O)NC(=O)c5ccccc5)OC4(C)C)ccc3c2)OC1(C)C
InChIInChI=1S/C36H46B2N4O8/c1-33(2)34(3,4)48-37(47-33)27(19-29(39)43)42-32(46)26-16-15-24-17-22(13-14-25(24)18-26)21-36(7)35(5,6)49-38(50-36)28(20-30(40)44)41-31(45)23-11-9-8-10-12-23/h8-18,27-28H,19-21H2,1-7H3,(H2,39,43)(H2,40,44)(H,41,45)(H,42,46)/t27-,28-,36?/m0/s1
InChIKeyCFKYTGOQZZQLQA-QPEWREIQSA-N
MW684.41 g/mol
LogP3.27
Rot. Bonds12

About 6-[[2-[(1R)-3-amino-1-benzamido-3-oxopropyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]methyl]-N-[(1R)-3-amino-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]naphthalene-2-carboxamide

6-[[2-[(1R)-3-amino-1-benzamido-3-oxopropyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]methyl]-N-[(1R)-3-amino-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]naphthalene-2-carboxamide (PubChem CID 164574468) has the molecular formula C36H46B2N4O8 and a molecular weight of 684.41 g/mol. Its IUPAC name is 6-[[2-[(1R)-3-amino-1-benzamido-3-oxopropyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]methyl]-N-[(1R)-3-amino-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]naphthalene-2-carboxamide.

Molecular Properties

Compound Name6-[[2-[(1R)-3-amino-1-benzamido-3-oxopropyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]methyl]-N-[(1R)-3-amino-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]naphthalene-2-carboxamide
PubChem CID164574468
Molecular FormulaC36H46B2N4O8
Molecular Weight684.41 g/mol
Exact Mass684.35
IUPAC Name6-[[2-[(1R)-3-amino-1-benzamido-3-oxopropyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]methyl]-N-[(1R)-3-amino-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]naphthalene-2-carboxamide
SMILESCC1(C)OB([C@H](CC(N)=O)NC(=O)c2ccc3cc(CC4(C)OB([C@H](CC(N)=O)NC(=O)c5ccccc5)OC4(C)C)ccc3c2)OC1(C)C
InChIInChI=1S/C36H46B2N4O8/c1-33(2)34(3,4)48-37(47-33)27(19-29(39)43)42-32(46)26-16-15-24-17-22(13-14-25(24)18-26)21-36(7)35(5,6)49-38(50-36)28(20-30(40)44)41-31(45)23-11-9-8-10-12-23/h8-18,27-28H,19-21H2,1-7H3,(H2,39,43)(H2,40,44)(H,41,45)(H,42,46)/t27-,28-,36?/m0/s1
InChIKeyCFKYTGOQZZQLQA-QPEWREIQSA-N
XLogP3.27
TPSA181.30 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.41
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[[2-[(1R)-3-amino-1-benzamido-3-oxopropyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]methyl]-N-[(1R)-3-amino-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]naphthalene-2-carboxamide with MolForge

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Related Compounds

[(1S)-3-amino-1-(butanoylamino)-3-oxopropyl]boronic acid;[(1S)-3-amino-1-(naphthalene-2-carbonylamino)-3-oxopropyl]boronic acid;[(1S)-3-amino-3-oxo-1-[(4-phenylbenzoyl)amino]propyl]boronic acid;[(1S)-3-amino-3-oxo-1-(4-phenylbutanoylamino)propyl]boronic acid;[(1S)-3-amino-3-oxo-1-(propanoylamino)propyl]boronic acid;N-[(1R)-3-amino-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-4-phenylbutanamide
CID 167670596
N-[(1R)-3-amino-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-4-phenylbutanamide
CID 164574478
N-(4-amino-4-oxobutan-2-yl)benzamide
CID 47112685
3-benzamido-3-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propanoic acid
CID 101129696
(2S)-2-benzamido-3-naphthalen-2-ylpropanoic acid
CID 18652421
N-(naphthalen-2-ylmethyl)benzamide
CID 47161333
benzyl (2S)-4-amino-2-[(4-methoxybenzoyl)amino]-4-oxobutanoate
CID 132580689
2-[4-[[7-(2-chlorophenyl)phenanthren-2-yl]methyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 174085686
N-[4-[(6-methoxynaphthalen-2-yl)methylamino]-4-oxobutan-2-yl]benzamide
CID 51317181
N-[4-[(1S,2R)-2-amino-2-(naphthalen-2-ylmethyl)cyclopropyl]phenyl]benzamide;hydrochloride
CID 90198019
N-[4,4,5-trimethyl-5-(pyridin-2-ylmethyl)-1,3,2-dioxaborolan-2-yl]benzamide
CID 162471873
N-[4-[2-amino-2-(naphthalen-2-ylmethyl)cyclopropyl]phenyl]naphthalene-2-carboxamide
CID 90205307

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[(1R)-3-amino-1-benzamido-3-oxopropyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]methyl]-N-[(1R)-3-amino-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]naphthalene-2-carboxamide?
The IUPAC name of 6-[[2-[(1R)-3-amino-1-benzamido-3-oxopropyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]methyl]-N-[(1R)-3-amino-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]naphthalene-2-carboxamide (CID 164574468) is 6-[[2-[(1R)-3-amino-1-benzamido-3-oxopropyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]methyl]-N-[(1R)-3-amino-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]naphthalene-2-carboxamide.
What is the SMILES notation for 6-[[2-[(1R)-3-amino-1-benzamido-3-oxopropyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]methyl]-N-[(1R)-3-amino-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]naphthalene-2-carboxamide?
The canonical SMILES for 6-[[2-[(1R)-3-amino-1-benzamido-3-oxopropyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]methyl]-N-[(1R)-3-amino-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]naphthalene-2-carboxamide is CC1(C)OB([C@H](CC(N)=O)NC(=O)c2ccc3cc(CC4(C)OB([C@H](CC(N)=O)NC(=O)c5ccccc5)OC4(C)C)ccc3c2)OC1(C)C.
What is the InChIKey of 6-[[2-[(1R)-3-amino-1-benzamido-3-oxopropyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]methyl]-N-[(1R)-3-amino-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]naphthalene-2-carboxamide?
The InChIKey is CFKYTGOQZZQLQA-QPEWREIQSA-N. The full InChI is InChI=1S/C36H46B2N4O8/c1-33(2)34(3,4)48-37(47-33)27(19-29(39)43)42-32(46)26-16-15-24-17-22(13-14-25(24)18-26)21-36(7)35(5,6)49-38(50-36)28(20-30(40)44)41-31(45)23-11-9-8-10-12-23/h8-18,27-28H,19-21H2,1-7H3,(H2,39,43)(H2,40,44)(H,41,45)(H,42,46)/t27-,28-,36?/m0/s1.
What are the key properties of 6-[[2-[(1R)-3-amino-1-benzamido-3-oxopropyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]methyl]-N-[(1R)-3-amino-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]naphthalene-2-carboxamide?
6-[[2-[(1R)-3-amino-1-benzamido-3-oxopropyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]methyl]-N-[(1R)-3-amino-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]naphthalene-2-carboxamide has a molecular weight of 684.41 g/mol, XLogP of 3.27, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[(1R)-3-amino-1-benzamido-3-oxopropyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]methyl]-N-[(1R)-3-amino-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]naphthalene-2-carboxamide is sourced from PubChem (CID 164574468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).