3-(dimethylamino)-5-[3-[[(4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]methoxymethyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]benzamide

C45H63N5O7 — CID 163667196

IUPAC3-(dimethylamino)-5-[3-[[(4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]methoxymethyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]benzamide
SMILESCNC(=O)C(Cc1ccccc1)NC(=O)c1cc(-c2cccc(CN3O[C@@H](CO)[C@@H]([C@H](C)O)C3COCN[C@H]3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)c2OC)cc(N(C)C)c1
InChIInChI=1S/C45H63N5O7/c1-27-36-21-33(45(36,3)4)22-37(27)47-26-56-25-39-41(28(2)52)40(24-51)57-50(39)23-30-15-12-16-35(42(30)55-8)31-18-32(20-34(19-31)49(6)7)43(53)48-38(44(54)46-5)17-29-13-10-9-11-14-29/h9-16,18-20,27-28,33,36-41,47,51-52H,17,21-26H2,1-8H3,(H,46,54)(H,48,53)/t27-,28-,33+,36-,37-,38?,39?,40-,41-/m0/s1
InChIKeyIZMMPSVMCDRUNM-NGAZEIBRSA-N
MW786.03 g/mol
LogP4.62
Rot. Bonds17

About 3-(dimethylamino)-5-[3-[[(4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]methoxymethyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]benzamide

3-(dimethylamino)-5-[3-[[(4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]methoxymethyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]benzamide (PubChem CID 163667196) has the molecular formula C45H63N5O7 and a molecular weight of 786.03 g/mol. Its IUPAC name is 3-(dimethylamino)-5-[3-[[(4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]methoxymethyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]benzamide.

Molecular Properties

Compound Name3-(dimethylamino)-5-[3-[[(4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]methoxymethyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]benzamide
PubChem CID163667196
Molecular FormulaC45H63N5O7
Molecular Weight786.03 g/mol
Exact Mass785.47
IUPAC Name3-(dimethylamino)-5-[3-[[(4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]methoxymethyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]benzamide
SMILESCNC(=O)C(Cc1ccccc1)NC(=O)c1cc(-c2cccc(CN3O[C@@H](CO)[C@@H]([C@H](C)O)C3COCN[C@H]3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)c2OC)cc(N(C)C)c1
InChIInChI=1S/C45H63N5O7/c1-27-36-21-33(45(36,3)4)22-37(27)47-26-56-25-39-41(28(2)52)40(24-51)57-50(39)23-30-15-12-16-35(42(30)55-8)31-18-32(20-34(19-31)49(6)7)43(53)48-38(44(54)46-5)17-29-13-10-9-11-14-29/h9-16,18-20,27-28,33,36-41,47,51-52H,17,21-26H2,1-8H3,(H,46,54)(H,48,53)/t27-,28-,33+,36-,37-,38?,39?,40-,41-/m0/s1
InChIKeyIZMMPSVMCDRUNM-NGAZEIBRSA-N
XLogP4.62
TPSA144.86 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500786.03
LogP ≤ 54.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-(dimethylamino)-5-[3-[[(4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]methoxymethyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-5-[3-[[(4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]methoxymethyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]benzamide?
The IUPAC name of 3-(dimethylamino)-5-[3-[[(4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]methoxymethyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]benzamide (CID 163667196) is 3-(dimethylamino)-5-[3-[[(4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]methoxymethyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]benzamide.
What is the SMILES notation for 3-(dimethylamino)-5-[3-[[(4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]methoxymethyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]benzamide?
The canonical SMILES for 3-(dimethylamino)-5-[3-[[(4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]methoxymethyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]benzamide is CNC(=O)C(Cc1ccccc1)NC(=O)c1cc(-c2cccc(CN3O[C@@H](CO)[C@@H]([C@H](C)O)C3COCN[C@H]3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)c2OC)cc(N(C)C)c1.
What is the InChIKey of 3-(dimethylamino)-5-[3-[[(4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]methoxymethyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]benzamide?
The InChIKey is IZMMPSVMCDRUNM-NGAZEIBRSA-N. The full InChI is InChI=1S/C45H63N5O7/c1-27-36-21-33(45(36,3)4)22-37(27)47-26-56-25-39-41(28(2)52)40(24-51)57-50(39)23-30-15-12-16-35(42(30)55-8)31-18-32(20-34(19-31)49(6)7)43(53)48-38(44(54)46-5)17-29-13-10-9-11-14-29/h9-16,18-20,27-28,33,36-41,47,51-52H,17,21-26H2,1-8H3,(H,46,54)(H,48,53)/t27-,28-,33+,36-,37-,38?,39?,40-,41-/m0/s1.
What are the key properties of 3-(dimethylamino)-5-[3-[[(4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]methoxymethyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]benzamide?
3-(dimethylamino)-5-[3-[[(4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]methoxymethyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]benzamide has a molecular weight of 786.03 g/mol, XLogP of 4.62, 17 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-5-[3-[[(4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]methoxymethyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]benzamide is sourced from PubChem (CID 163667196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).