(2S)-N-[(1R)-1-(1,3,6,2-dioxazaborocan-2-yl)-3-methylbutyl]-2-(methanesulfonamido)-3-naphthalen-1-ylpropanamide

C23H34BN3O5S — CID 44583190

IUPAC(2S)-N-[(1R)-1-(1,3,6,2-dioxazaborocan-2-yl)-3-methylbutyl]-2-(methanesulfonamido)-3-naphthalen-1-ylpropanamide
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NS(C)(=O)=O)B1OCCNCCO1
InChIInChI=1S/C23H34BN3O5S/c1-17(2)15-22(24-31-13-11-25-12-14-32-24)26-23(28)21(27-33(3,29)30)16-19-9-6-8-18-7-4-5-10-20(18)19/h4-10,17,21-22,25,27H,11-16H2,1-3H3,(H,26,28)/t21-,22-/m0/s1
InChIKeyBNEDIWBTOOXUFM-VXKWHMMOSA-N
MW475.42 g/mol
LogP1.49
Rot. Bonds9

About (2S)-N-[(1R)-1-(1,3,6,2-dioxazaborocan-2-yl)-3-methylbutyl]-2-(methanesulfonamido)-3-naphthalen-1-ylpropanamide

(2S)-N-[(1R)-1-(1,3,6,2-dioxazaborocan-2-yl)-3-methylbutyl]-2-(methanesulfonamido)-3-naphthalen-1-ylpropanamide (PubChem CID 44583190) has the molecular formula C23H34BN3O5S and a molecular weight of 475.42 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-(1,3,6,2-dioxazaborocan-2-yl)-3-methylbutyl]-2-(methanesulfonamido)-3-naphthalen-1-ylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-(1,3,6,2-dioxazaborocan-2-yl)-3-methylbutyl]-2-(methanesulfonamido)-3-naphthalen-1-ylpropanamide
PubChem CID44583190
Molecular FormulaC23H34BN3O5S
Molecular Weight475.42 g/mol
Exact Mass475.23
IUPAC Name(2S)-N-[(1R)-1-(1,3,6,2-dioxazaborocan-2-yl)-3-methylbutyl]-2-(methanesulfonamido)-3-naphthalen-1-ylpropanamide
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NS(C)(=O)=O)B1OCCNCCO1
InChIInChI=1S/C23H34BN3O5S/c1-17(2)15-22(24-31-13-11-25-12-14-32-24)26-23(28)21(27-33(3,29)30)16-19-9-6-8-18-7-4-5-10-20(18)19/h4-10,17,21-22,25,27H,11-16H2,1-3H3,(H,26,28)/t21-,22-/m0/s1
InChIKeyBNEDIWBTOOXUFM-VXKWHMMOSA-N
XLogP1.49
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.42
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,5-dibromo-N-[(2S)-1-[[(1R)-1-(1,3,6,2-dioxazaborocan-2-yl)-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]-3-(trifluoromethyl)benzamide
CID 145402606
2,3,6-tribromo-N-[(2S)-1-[[(1R)-1-(1,3,7,2-dioxazaborecan-2-yl)-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 145402670
(2S)-2-amino-N-[(1R)-1-[(6S,8R)-5-ethyl-6,8-dimethyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,3,2]dioxaborol-2-yl]-3-methylbutyl]-3-naphthalen-1-ylpropanamide
CID 178049537
N-[1-(methylamino)-3-naphthalen-1-yl-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 143760622
(2S)-3-naphthalen-1-yl-2-(propylsulfonylamino)propanoic acid
CID 67206691
N-hydroxy-4-methyl-2-(naphthalen-1-ylmethylcarbamoylamino)pentanamide
CID 72662220
2-[[2-(naphthalene-1-carbonylamino)-3-naphthalen-1-ylpropanoyl]amino]propanoic acid
CID 77473542
CID 59117842
CID 59117842
amino 2-methyl-3-naphthalen-1-ylpropanoate
CID 174381788
(2R)-N'-hydroxy-N-[(2S)-1-(methylamino)-3-naphthalen-1-yl-1-oxopropan-2-yl]-2-(2-methylpropyl)butanediamide
CID 10668631
(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-4-methyl-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]pentanoyl]amino]heptanoic acid
CID 14073091
[1-[(2-amino-3-naphthalen-1-ylpropanoyl)amino]-3-methylbutyl]boronic acid
CID 3745541

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-(1,3,6,2-dioxazaborocan-2-yl)-3-methylbutyl]-2-(methanesulfonamido)-3-naphthalen-1-ylpropanamide?
The IUPAC name of (2S)-N-[(1R)-1-(1,3,6,2-dioxazaborocan-2-yl)-3-methylbutyl]-2-(methanesulfonamido)-3-naphthalen-1-ylpropanamide (CID 44583190) is (2S)-N-[(1R)-1-(1,3,6,2-dioxazaborocan-2-yl)-3-methylbutyl]-2-(methanesulfonamido)-3-naphthalen-1-ylpropanamide.
What is the SMILES notation for (2S)-N-[(1R)-1-(1,3,6,2-dioxazaborocan-2-yl)-3-methylbutyl]-2-(methanesulfonamido)-3-naphthalen-1-ylpropanamide?
The canonical SMILES for (2S)-N-[(1R)-1-(1,3,6,2-dioxazaborocan-2-yl)-3-methylbutyl]-2-(methanesulfonamido)-3-naphthalen-1-ylpropanamide is CC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NS(C)(=O)=O)B1OCCNCCO1.
What is the InChIKey of (2S)-N-[(1R)-1-(1,3,6,2-dioxazaborocan-2-yl)-3-methylbutyl]-2-(methanesulfonamido)-3-naphthalen-1-ylpropanamide?
The InChIKey is BNEDIWBTOOXUFM-VXKWHMMOSA-N. The full InChI is InChI=1S/C23H34BN3O5S/c1-17(2)15-22(24-31-13-11-25-12-14-32-24)26-23(28)21(27-33(3,29)30)16-19-9-6-8-18-7-4-5-10-20(18)19/h4-10,17,21-22,25,27H,11-16H2,1-3H3,(H,26,28)/t21-,22-/m0/s1.
What are the key properties of (2S)-N-[(1R)-1-(1,3,6,2-dioxazaborocan-2-yl)-3-methylbutyl]-2-(methanesulfonamido)-3-naphthalen-1-ylpropanamide?
(2S)-N-[(1R)-1-(1,3,6,2-dioxazaborocan-2-yl)-3-methylbutyl]-2-(methanesulfonamido)-3-naphthalen-1-ylpropanamide has a molecular weight of 475.42 g/mol, XLogP of 1.49, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-(1,3,6,2-dioxazaborocan-2-yl)-3-methylbutyl]-2-(methanesulfonamido)-3-naphthalen-1-ylpropanamide is sourced from PubChem (CID 44583190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).