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3-(dimethylamino)-4-hydroxy-N-[(2S)-3-(1-methylcyclopentyl)-1-oxo-1-[(4-oxooxolan-3-yl)methylamino]propan-2-yl]benzamide

C23H33N3O5 — CID 143243417

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-(dimethylamino)-4-hydroxy-N-[(2S)-3-(1-methylcyclopentyl)-1-oxo-1-[(4-oxooxolan-3-yl)methylamino]propan-2-yl]benzamide
SMILESCN(C)c1cc(C(=O)N[C@@H](CC2(C)CCCC2)C(=O)NCC2COCC2=O)ccc1O
InChIInChI=1S/C23H33N3O5/c1-23(8-4-5-9-23)11-17(22(30)24-12-16-13-31-14-20(16)28)25-21(29)15-6-7-19(27)18(10-15)26(2)3/h6-7,10,16-17,27H,4-5,8-9,11-14H2,1-3H3,(H,24,30)(H,25,29)/t16?,17-/m0/s1
InChIKeyKLMOFCDPZGDFME-DJNXLDHESA-N
MW431.53 g/mol
LogP1.86
Rot. Bonds8

About 3-(dimethylamino)-4-hydroxy-N-[(2S)-3-(1-methylcyclopentyl)-1-oxo-1-[(4-oxooxolan-3-yl)methylamino]propan-2-yl]benzamide

3-(dimethylamino)-4-hydroxy-N-[(2S)-3-(1-methylcyclopentyl)-1-oxo-1-[(4-oxooxolan-3-yl)methylamino]propan-2-yl]benzamide (PubChem CID 143243417) has the molecular formula C23H33N3O5 and a molecular weight of 431.53 g/mol. Its IUPAC name is 3-(dimethylamino)-4-hydroxy-N-[(2S)-3-(1-methylcyclopentyl)-1-oxo-1-[(4-oxooxolan-3-yl)methylamino]propan-2-yl]benzamide.

Molecular Properties

Compound Name3-(dimethylamino)-4-hydroxy-N-[(2S)-3-(1-methylcyclopentyl)-1-oxo-1-[(4-oxooxolan-3-yl)methylamino]propan-2-yl]benzamide
PubChem CID143243417
Molecular FormulaC23H33N3O5
Molecular Weight431.53 g/mol
Exact Mass431.24
IUPAC Name3-(dimethylamino)-4-hydroxy-N-[(2S)-3-(1-methylcyclopentyl)-1-oxo-1-[(4-oxooxolan-3-yl)methylamino]propan-2-yl]benzamide
SMILESCN(C)c1cc(C(=O)N[C@@H](CC2(C)CCCC2)C(=O)NCC2COCC2=O)ccc1O
InChIInChI=1S/C23H33N3O5/c1-23(8-4-5-9-23)11-17(22(30)24-12-16-13-31-14-20(16)28)25-21(29)15-6-7-19(27)18(10-15)26(2)3/h6-7,10,16-17,27H,4-5,8-9,11-14H2,1-3H3,(H,24,30)(H,25,29)/t16?,17-/m0/s1
InChIKeyKLMOFCDPZGDFME-DJNXLDHESA-N
XLogP1.86
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-4-hydroxy-N-[(2S)-3-(1-methylcyclopentyl)-1-oxo-1-[(4-oxooxolan-3-yl)methylamino]propan-2-yl]benzamide?
The IUPAC name of 3-(dimethylamino)-4-hydroxy-N-[(2S)-3-(1-methylcyclopentyl)-1-oxo-1-[(4-oxooxolan-3-yl)methylamino]propan-2-yl]benzamide (CID 143243417) is 3-(dimethylamino)-4-hydroxy-N-[(2S)-3-(1-methylcyclopentyl)-1-oxo-1-[(4-oxooxolan-3-yl)methylamino]propan-2-yl]benzamide.
What is the SMILES notation for 3-(dimethylamino)-4-hydroxy-N-[(2S)-3-(1-methylcyclopentyl)-1-oxo-1-[(4-oxooxolan-3-yl)methylamino]propan-2-yl]benzamide?
The canonical SMILES for 3-(dimethylamino)-4-hydroxy-N-[(2S)-3-(1-methylcyclopentyl)-1-oxo-1-[(4-oxooxolan-3-yl)methylamino]propan-2-yl]benzamide is CN(C)c1cc(C(=O)N[C@@H](CC2(C)CCCC2)C(=O)NCC2COCC2=O)ccc1O.
What is the InChIKey of 3-(dimethylamino)-4-hydroxy-N-[(2S)-3-(1-methylcyclopentyl)-1-oxo-1-[(4-oxooxolan-3-yl)methylamino]propan-2-yl]benzamide?
The InChIKey is KLMOFCDPZGDFME-DJNXLDHESA-N. The full InChI is InChI=1S/C23H33N3O5/c1-23(8-4-5-9-23)11-17(22(30)24-12-16-13-31-14-20(16)28)25-21(29)15-6-7-19(27)18(10-15)26(2)3/h6-7,10,16-17,27H,4-5,8-9,11-14H2,1-3H3,(H,24,30)(H,25,29)/t16?,17-/m0/s1.
What are the key properties of 3-(dimethylamino)-4-hydroxy-N-[(2S)-3-(1-methylcyclopentyl)-1-oxo-1-[(4-oxooxolan-3-yl)methylamino]propan-2-yl]benzamide?
3-(dimethylamino)-4-hydroxy-N-[(2S)-3-(1-methylcyclopentyl)-1-oxo-1-[(4-oxooxolan-3-yl)methylamino]propan-2-yl]benzamide has a molecular weight of 431.53 g/mol, XLogP of 1.86, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-4-hydroxy-N-[(2S)-3-(1-methylcyclopentyl)-1-oxo-1-[(4-oxooxolan-3-yl)methylamino]propan-2-yl]benzamide is sourced from PubChem (CID 143243417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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