3-bromo-2,6-dichloro-N-[(2S)-1-[[(1R)-1-[6-(2-hydroxyethyl)-1,3,6,2-dioxazaborocan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide

C27H35BBrCl2N3O5 — CID 145402704

IUPAC3-bromo-2,6-dichloro-N-[(2S)-1-[[(1R)-1-[6-(2-hydroxyethyl)-1,3,6,2-dioxazaborocan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1c(Cl)ccc(Br)c1Cl)B1OCCN(CCO)CCO1
InChIInChI=1S/C27H35BBrCl2N3O5/c1-18(2)16-23(28-38-14-11-34(10-13-35)12-15-39-28)33-26(36)22(17-19-6-4-3-5-7-19)32-27(37)24-21(30)9-8-20(29)25(24)31/h3-9,18,22-23,35H,10-17H2,1-2H3,(H,32,37)(H,33,36)/t22-,23-/m0/s1
InChIKeyDXWTUDZUHVZARR-GOTSBHOMSA-N
MW643.22 g/mol
LogP4.00
Rot. Bonds11

About 3-bromo-2,6-dichloro-N-[(2S)-1-[[(1R)-1-[6-(2-hydroxyethyl)-1,3,6,2-dioxazaborocan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide

3-bromo-2,6-dichloro-N-[(2S)-1-[[(1R)-1-[6-(2-hydroxyethyl)-1,3,6,2-dioxazaborocan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide (PubChem CID 145402704) has the molecular formula C27H35BBrCl2N3O5 and a molecular weight of 643.22 g/mol. Its IUPAC name is 3-bromo-2,6-dichloro-N-[(2S)-1-[[(1R)-1-[6-(2-hydroxyethyl)-1,3,6,2-dioxazaborocan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide.

Molecular Properties

Compound Name3-bromo-2,6-dichloro-N-[(2S)-1-[[(1R)-1-[6-(2-hydroxyethyl)-1,3,6,2-dioxazaborocan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
PubChem CID145402704
Molecular FormulaC27H35BBrCl2N3O5
Molecular Weight643.22 g/mol
Exact Mass641.12
IUPAC Name3-bromo-2,6-dichloro-N-[(2S)-1-[[(1R)-1-[6-(2-hydroxyethyl)-1,3,6,2-dioxazaborocan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1c(Cl)ccc(Br)c1Cl)B1OCCN(CCO)CCO1
InChIInChI=1S/C27H35BBrCl2N3O5/c1-18(2)16-23(28-38-14-11-34(10-13-35)12-15-39-28)33-26(36)22(17-19-6-4-3-5-7-19)32-27(37)24-21(30)9-8-20(29)25(24)31/h3-9,18,22-23,35H,10-17H2,1-2H3,(H,32,37)(H,33,36)/t22-,23-/m0/s1
InChIKeyDXWTUDZUHVZARR-GOTSBHOMSA-N
XLogP4.00
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.22
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

3-bromo-6-chloro-2-fluoro-N-[(2S)-1-[[(1R)-3-methyl-1-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)butyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 145402764
2,5-dibromo-N-[1-[[(1R)-1-[6-(3-hydroxypropyl)-1,3,6,2-dioxazaborocan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 145402807
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
2-bromo-5-chloro-N-[(2S)-1-[[(1R)-1-(1,3,6,2-dioxazaborocan-2-yl)-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 145402729
[1,1,2-trihydroxy-4-[2-[2-[3-methyl-1-[[(2R)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]-1,3,6,2-dioxazaborocan-6-yl]ethylamino]-4-oxobutan-2-yl]phosphonic acid
CID 145307404
[[hydroxy(methyl)phosphoryl]-[4-[2-[(1S)-3-methyl-1-[[(2R)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]-1,3,6,2-dioxazaborocan-6-yl]butanoylamino]methyl]phosphonic acid
CID 174022451
2-[2-[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-[(2,3,6-tribromobenzoyl)amino]propanoyl]amino]butyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid
CID 145402791
hydroxy-[[hydroxy(oxo)phosphaniumyl]-[5-[2-[(1R)-3-methyl-1-[[(2R)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]-1,3,6,2-dioxazaborocan-6-yl]pentanoylamino]methyl]phosphinate
CID 146768429
4-chloro-2,5-difluoro-N-[2-[[(1R)-1-[6-(2-hydroxyethyl)-1,3,6,2-dioxazaborocan-2-yl]-3-methylbutyl]amino]-2-oxoethyl]benzamide
CID 145402772
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
[3-[3-[2-[(1R)-1-[[(2S)-2-benzyl-4-oxo-4-pyrazin-2-ylbutanoyl]amino]-3-methylbutyl]-1,3,6,2-dioxazaborocan-6-yl]propylsulfanyl]-3-oxo-1-phosphonopropyl]phosphonic acid
CID 158418134
[[4-[2-[(1R)-1-[[(3R)-3-hydroxy-2-[(5-phenylpyridine-3-carbonyl)amino]butanoyl]amino]-3-methylbutyl]-1,3,6,2-dioxazaborocan-6-yl]butanoylamino]-phosphonomethyl]phosphonic acid
CID 174022415

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2,6-dichloro-N-[(2S)-1-[[(1R)-1-[6-(2-hydroxyethyl)-1,3,6,2-dioxazaborocan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide?
The IUPAC name of 3-bromo-2,6-dichloro-N-[(2S)-1-[[(1R)-1-[6-(2-hydroxyethyl)-1,3,6,2-dioxazaborocan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide (CID 145402704) is 3-bromo-2,6-dichloro-N-[(2S)-1-[[(1R)-1-[6-(2-hydroxyethyl)-1,3,6,2-dioxazaborocan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide.
What is the SMILES notation for 3-bromo-2,6-dichloro-N-[(2S)-1-[[(1R)-1-[6-(2-hydroxyethyl)-1,3,6,2-dioxazaborocan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide?
The canonical SMILES for 3-bromo-2,6-dichloro-N-[(2S)-1-[[(1R)-1-[6-(2-hydroxyethyl)-1,3,6,2-dioxazaborocan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1c(Cl)ccc(Br)c1Cl)B1OCCN(CCO)CCO1.
What is the InChIKey of 3-bromo-2,6-dichloro-N-[(2S)-1-[[(1R)-1-[6-(2-hydroxyethyl)-1,3,6,2-dioxazaborocan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide?
The InChIKey is DXWTUDZUHVZARR-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H35BBrCl2N3O5/c1-18(2)16-23(28-38-14-11-34(10-13-35)12-15-39-28)33-26(36)22(17-19-6-4-3-5-7-19)32-27(37)24-21(30)9-8-20(29)25(24)31/h3-9,18,22-23,35H,10-17H2,1-2H3,(H,32,37)(H,33,36)/t22-,23-/m0/s1.
What are the key properties of 3-bromo-2,6-dichloro-N-[(2S)-1-[[(1R)-1-[6-(2-hydroxyethyl)-1,3,6,2-dioxazaborocan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide?
3-bromo-2,6-dichloro-N-[(2S)-1-[[(1R)-1-[6-(2-hydroxyethyl)-1,3,6,2-dioxazaborocan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide has a molecular weight of 643.22 g/mol, XLogP of 4.00, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2,6-dichloro-N-[(2S)-1-[[(1R)-1-[6-(2-hydroxyethyl)-1,3,6,2-dioxazaborocan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide is sourced from PubChem (CID 145402704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).