3-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetyl]amino]ethyl]benzamide

C23H26N4O5 — CID 71731296

IUPAC3-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetyl]amino]ethyl]benzamide
SMILESCN(C(=O)Cc1ccc2oc(=O)[nH]c2c1)[C@H](CN1CC[C@H](O)C1)c1cccc(C(N)=O)c1
InChIInChI=1S/C23H26N4O5/c1-26(21(29)10-14-5-6-20-18(9-14)25-23(31)32-20)19(13-27-8-7-17(28)12-27)15-3-2-4-16(11-15)22(24)30/h2-6,9,11,17,19,28H,7-8,10,12-13H2,1H3,(H2,24,30)(H,25,31)/t17-,19+/m0/s1
InChIKeyFDRCWPHZALCRRQ-PKOBYXMFSA-N
MW438.48 g/mol
LogP1.03
Rot. Bonds7

About 3-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetyl]amino]ethyl]benzamide

3-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetyl]amino]ethyl]benzamide (PubChem CID 71731296) has the molecular formula C23H26N4O5 and a molecular weight of 438.48 g/mol. Its IUPAC name is 3-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name3-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetyl]amino]ethyl]benzamide
PubChem CID71731296
Molecular FormulaC23H26N4O5
Molecular Weight438.48 g/mol
Exact Mass438.19
IUPAC Name3-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetyl]amino]ethyl]benzamide
SMILESCN(C(=O)Cc1ccc2oc(=O)[nH]c2c1)[C@H](CN1CC[C@H](O)C1)c1cccc(C(N)=O)c1
InChIInChI=1S/C23H26N4O5/c1-26(21(29)10-14-5-6-20-18(9-14)25-23(31)32-20)19(13-27-8-7-17(28)12-27)15-3-2-4-16(11-15)22(24)30/h2-6,9,11,17,19,28H,7-8,10,12-13H2,1H3,(H2,24,30)(H,25,31)/t17-,19+/m0/s1
InChIKeyFDRCWPHZALCRRQ-PKOBYXMFSA-N
XLogP1.03
TPSA132.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetyl]amino]ethyl]benzamide?
The IUPAC name of 3-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetyl]amino]ethyl]benzamide (CID 71731296) is 3-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetyl]amino]ethyl]benzamide.
What is the SMILES notation for 3-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetyl]amino]ethyl]benzamide?
The canonical SMILES for 3-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetyl]amino]ethyl]benzamide is CN(C(=O)Cc1ccc2oc(=O)[nH]c2c1)[C@H](CN1CC[C@H](O)C1)c1cccc(C(N)=O)c1.
What is the InChIKey of 3-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetyl]amino]ethyl]benzamide?
The InChIKey is FDRCWPHZALCRRQ-PKOBYXMFSA-N. The full InChI is InChI=1S/C23H26N4O5/c1-26(21(29)10-14-5-6-20-18(9-14)25-23(31)32-20)19(13-27-8-7-17(28)12-27)15-3-2-4-16(11-15)22(24)30/h2-6,9,11,17,19,28H,7-8,10,12-13H2,1H3,(H2,24,30)(H,25,31)/t17-,19+/m0/s1.
What are the key properties of 3-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetyl]amino]ethyl]benzamide?
3-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetyl]amino]ethyl]benzamide has a molecular weight of 438.48 g/mol, XLogP of 1.03, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetyl]amino]ethyl]benzamide is sourced from PubChem (CID 71731296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).