2-(4-acetylphenoxy)-N-[(2S,3S,4S)-4-[(2S)-1-[2-(4-acetylphenoxy)acetyl]pyrrolidin-2-yl]-3,4-dihydroxy-1-phenylbutan-2-yl]acetamide

C34H38N2O8 — CID 57413860

IUPAC2-(4-acetylphenoxy)-N-[(2S,3S,4S)-4-[(2S)-1-[2-(4-acetylphenoxy)acetyl]pyrrolidin-2-yl]-3,4-dihydroxy-1-phenylbutan-2-yl]acetamide
SMILESCC(=O)c1ccc(OCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H]2CCCN2C(=O)COc2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C34H38N2O8/c1-22(37)25-10-14-27(15-11-25)43-20-31(39)35-29(19-24-7-4-3-5-8-24)33(41)34(42)30-9-6-18-36(30)32(40)21-44-28-16-12-26(13-17-28)23(2)38/h3-5,7-8,10-17,29-30,33-34,41-42H,6,9,18-21H2,1-2H3,(H,35,39)/t29-,30-,33-,34-/m0/s1
InChIKeyUGBHEPOKPXFMMZ-ANFUHZJESA-N
MW602.68 g/mol
LogP2.99
Rot. Bonds14

About 2-(4-acetylphenoxy)-N-[(2S,3S,4S)-4-[(2S)-1-[2-(4-acetylphenoxy)acetyl]pyrrolidin-2-yl]-3,4-dihydroxy-1-phenylbutan-2-yl]acetamide

2-(4-acetylphenoxy)-N-[(2S,3S,4S)-4-[(2S)-1-[2-(4-acetylphenoxy)acetyl]pyrrolidin-2-yl]-3,4-dihydroxy-1-phenylbutan-2-yl]acetamide (PubChem CID 57413860) has the molecular formula C34H38N2O8 and a molecular weight of 602.68 g/mol. Its IUPAC name is 2-(4-acetylphenoxy)-N-[(2S,3S,4S)-4-[(2S)-1-[2-(4-acetylphenoxy)acetyl]pyrrolidin-2-yl]-3,4-dihydroxy-1-phenylbutan-2-yl]acetamide.

Molecular Properties

Compound Name2-(4-acetylphenoxy)-N-[(2S,3S,4S)-4-[(2S)-1-[2-(4-acetylphenoxy)acetyl]pyrrolidin-2-yl]-3,4-dihydroxy-1-phenylbutan-2-yl]acetamide
PubChem CID57413860
Molecular FormulaC34H38N2O8
Molecular Weight602.68 g/mol
Exact Mass602.26
IUPAC Name2-(4-acetylphenoxy)-N-[(2S,3S,4S)-4-[(2S)-1-[2-(4-acetylphenoxy)acetyl]pyrrolidin-2-yl]-3,4-dihydroxy-1-phenylbutan-2-yl]acetamide
SMILESCC(=O)c1ccc(OCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H]2CCCN2C(=O)COc2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C34H38N2O8/c1-22(37)25-10-14-27(15-11-25)43-20-31(39)35-29(19-24-7-4-3-5-8-24)33(41)34(42)30-9-6-18-36(30)32(40)21-44-28-16-12-26(13-17-28)23(2)38/h3-5,7-8,10-17,29-30,33-34,41-42H,6,9,18-21H2,1-2H3,(H,35,39)/t29-,30-,33-,34-/m0/s1
InChIKeyUGBHEPOKPXFMMZ-ANFUHZJESA-N
XLogP2.99
TPSA142.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.68
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylphenoxy)-N-[(2S,3S,4S)-4-[(2S)-1-[2-(4-acetylphenoxy)acetyl]pyrrolidin-2-yl]-3,4-dihydroxy-1-phenylbutan-2-yl]acetamide?
The IUPAC name of 2-(4-acetylphenoxy)-N-[(2S,3S,4S)-4-[(2S)-1-[2-(4-acetylphenoxy)acetyl]pyrrolidin-2-yl]-3,4-dihydroxy-1-phenylbutan-2-yl]acetamide (CID 57413860) is 2-(4-acetylphenoxy)-N-[(2S,3S,4S)-4-[(2S)-1-[2-(4-acetylphenoxy)acetyl]pyrrolidin-2-yl]-3,4-dihydroxy-1-phenylbutan-2-yl]acetamide.
What is the SMILES notation for 2-(4-acetylphenoxy)-N-[(2S,3S,4S)-4-[(2S)-1-[2-(4-acetylphenoxy)acetyl]pyrrolidin-2-yl]-3,4-dihydroxy-1-phenylbutan-2-yl]acetamide?
The canonical SMILES for 2-(4-acetylphenoxy)-N-[(2S,3S,4S)-4-[(2S)-1-[2-(4-acetylphenoxy)acetyl]pyrrolidin-2-yl]-3,4-dihydroxy-1-phenylbutan-2-yl]acetamide is CC(=O)c1ccc(OCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H]2CCCN2C(=O)COc2ccc(C(C)=O)cc2)cc1.
What is the InChIKey of 2-(4-acetylphenoxy)-N-[(2S,3S,4S)-4-[(2S)-1-[2-(4-acetylphenoxy)acetyl]pyrrolidin-2-yl]-3,4-dihydroxy-1-phenylbutan-2-yl]acetamide?
The InChIKey is UGBHEPOKPXFMMZ-ANFUHZJESA-N. The full InChI is InChI=1S/C34H38N2O8/c1-22(37)25-10-14-27(15-11-25)43-20-31(39)35-29(19-24-7-4-3-5-8-24)33(41)34(42)30-9-6-18-36(30)32(40)21-44-28-16-12-26(13-17-28)23(2)38/h3-5,7-8,10-17,29-30,33-34,41-42H,6,9,18-21H2,1-2H3,(H,35,39)/t29-,30-,33-,34-/m0/s1.
What are the key properties of 2-(4-acetylphenoxy)-N-[(2S,3S,4S)-4-[(2S)-1-[2-(4-acetylphenoxy)acetyl]pyrrolidin-2-yl]-3,4-dihydroxy-1-phenylbutan-2-yl]acetamide?
2-(4-acetylphenoxy)-N-[(2S,3S,4S)-4-[(2S)-1-[2-(4-acetylphenoxy)acetyl]pyrrolidin-2-yl]-3,4-dihydroxy-1-phenylbutan-2-yl]acetamide has a molecular weight of 602.68 g/mol, XLogP of 2.99, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylphenoxy)-N-[(2S,3S,4S)-4-[(2S)-1-[2-(4-acetylphenoxy)acetyl]pyrrolidin-2-yl]-3,4-dihydroxy-1-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 57413860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).