(2S,4S,5S)-4-acetamido-1-[2-[(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)amino]-2-oxoethyl]-5-phenylpyrrolidine-2-carboxylic acid

C24H26N4O6 — CID 110152453

IUPAC(2S,4S,5S)-4-acetamido-1-[2-[(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)amino]-2-oxoethyl]-5-phenylpyrrolidine-2-carboxylic acid
SMILESCCn1c(=O)oc2cc(NC(=O)CN3[C@H](C(=O)O)C[C@H](NC(C)=O)[C@@H]3c3ccccc3)ccc21
InChIInChI=1S/C24H26N4O6/c1-3-27-18-10-9-16(11-20(18)34-24(27)33)26-21(30)13-28-19(23(31)32)12-17(25-14(2)29)22(28)15-7-5-4-6-8-15/h4-11,17,19,22H,3,12-13H2,1-2H3,(H,25,29)(H,26,30)(H,31,32)/t17-,19-,22-/m0/s1
InChIKeyNRZUIZFVHUNLFP-JLMWRMLUSA-N
MW466.49 g/mol
LogP1.96
Rot. Bonds7

About (2S,4S,5S)-4-acetamido-1-[2-[(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)amino]-2-oxoethyl]-5-phenylpyrrolidine-2-carboxylic acid

(2S,4S,5S)-4-acetamido-1-[2-[(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)amino]-2-oxoethyl]-5-phenylpyrrolidine-2-carboxylic acid (PubChem CID 110152453) has the molecular formula C24H26N4O6 and a molecular weight of 466.49 g/mol. Its IUPAC name is (2S,4S,5S)-4-acetamido-1-[2-[(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)amino]-2-oxoethyl]-5-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5S)-4-acetamido-1-[2-[(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)amino]-2-oxoethyl]-5-phenylpyrrolidine-2-carboxylic acid
PubChem CID110152453
Molecular FormulaC24H26N4O6
Molecular Weight466.49 g/mol
Exact Mass466.19
IUPAC Name(2S,4S,5S)-4-acetamido-1-[2-[(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)amino]-2-oxoethyl]-5-phenylpyrrolidine-2-carboxylic acid
SMILESCCn1c(=O)oc2cc(NC(=O)CN3[C@H](C(=O)O)C[C@H](NC(C)=O)[C@@H]3c3ccccc3)ccc21
InChIInChI=1S/C24H26N4O6/c1-3-27-18-10-9-16(11-20(18)34-24(27)33)26-21(30)13-28-19(23(31)32)12-17(25-14(2)29)22(28)15-7-5-4-6-8-15/h4-11,17,19,22H,3,12-13H2,1-2H3,(H,25,29)(H,26,30)(H,31,32)/t17-,19-,22-/m0/s1
InChIKeyNRZUIZFVHUNLFP-JLMWRMLUSA-N
XLogP1.96
TPSA133.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S,4S,5S)-4-acetamido-1-[2-[(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)amino]-2-oxoethyl]-5-phenylpyrrolidine-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-(3-acetylphenyl)-3-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)urea
CID 50796856
methyl 5-[(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)amino]-5-oxopentanoate
CID 50796907
(2R)-4-benzyl-1-[2-oxo-2-[(2-oxo-3-propyl-1,3-benzoxazol-6-yl)amino]ethyl]piperazine-2-carboxamide
CID 125005444
1-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-3-(4-ethylphenyl)urea
CID 50796887
N-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-2-(4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-yl)acetamide
CID 126468319
4-bromo-N-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)benzamide
CID 50796749
1-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-3-[(3-methoxyphenyl)methyl]urea
CID 50796782
1-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-3-[1-(furan-2-ylmethyl)piperidin-4-yl]urea
CID 74230882
(2R)-N-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carboxamide
CID 126437438
N-dibenzofuran-3-yl-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 2961461
N-(3-acetamidophenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 55363066
N-(3,4-dimethylphenyl)-2-[1-[(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]acetamide
CID 53124861

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-4-acetamido-1-[2-[(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)amino]-2-oxoethyl]-5-phenylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S,5S)-4-acetamido-1-[2-[(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)amino]-2-oxoethyl]-5-phenylpyrrolidine-2-carboxylic acid (CID 110152453) is (2S,4S,5S)-4-acetamido-1-[2-[(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)amino]-2-oxoethyl]-5-phenylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5S)-4-acetamido-1-[2-[(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)amino]-2-oxoethyl]-5-phenylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S,5S)-4-acetamido-1-[2-[(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)amino]-2-oxoethyl]-5-phenylpyrrolidine-2-carboxylic acid is CCn1c(=O)oc2cc(NC(=O)CN3[C@H](C(=O)O)C[C@H](NC(C)=O)[C@@H]3c3ccccc3)ccc21.
What is the InChIKey of (2S,4S,5S)-4-acetamido-1-[2-[(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)amino]-2-oxoethyl]-5-phenylpyrrolidine-2-carboxylic acid?
The InChIKey is NRZUIZFVHUNLFP-JLMWRMLUSA-N. The full InChI is InChI=1S/C24H26N4O6/c1-3-27-18-10-9-16(11-20(18)34-24(27)33)26-21(30)13-28-19(23(31)32)12-17(25-14(2)29)22(28)15-7-5-4-6-8-15/h4-11,17,19,22H,3,12-13H2,1-2H3,(H,25,29)(H,26,30)(H,31,32)/t17-,19-,22-/m0/s1.
What are the key properties of (2S,4S,5S)-4-acetamido-1-[2-[(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)amino]-2-oxoethyl]-5-phenylpyrrolidine-2-carboxylic acid?
(2S,4S,5S)-4-acetamido-1-[2-[(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)amino]-2-oxoethyl]-5-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 466.49 g/mol, XLogP of 1.96, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-4-acetamido-1-[2-[(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)amino]-2-oxoethyl]-5-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 110152453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).