2-(2,6-dimethylphenoxy)-N-[(2S,3S,4S)-4-[(2S)-1-[2-(2,6-dimethylphenoxy)acetyl]pyrrolidin-2-yl]-3,4-dihydroxy-1-phenylbutan-2-yl]acetamide

C34H42N2O6 — CID 11613936

IUPAC2-(2,6-dimethylphenoxy)-N-[(2S,3S,4S)-4-[(2S)-1-[2-(2,6-dimethylphenoxy)acetyl]pyrrolidin-2-yl]-3,4-dihydroxy-1-phenylbutan-2-yl]acetamide
SMILESCc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@@H]1CCCN1C(=O)COc1c(C)cccc1C
InChIInChI=1S/C34H42N2O6/c1-22-11-8-12-23(2)33(22)41-20-29(37)35-27(19-26-15-6-5-7-16-26)31(39)32(40)28-17-10-18-36(28)30(38)21-42-34-24(3)13-9-14-25(34)4/h5-9,11-16,27-28,31-32,39-40H,10,17-21H2,1-4H3,(H,35,37)/t27-,28-,31-,32-/m0/s1
InChIKeyKVJAYJAKAUAELO-KOUWNTBJSA-N
MW574.72 g/mol
LogP3.82
Rot. Bonds12

About 2-(2,6-dimethylphenoxy)-N-[(2S,3S,4S)-4-[(2S)-1-[2-(2,6-dimethylphenoxy)acetyl]pyrrolidin-2-yl]-3,4-dihydroxy-1-phenylbutan-2-yl]acetamide

2-(2,6-dimethylphenoxy)-N-[(2S,3S,4S)-4-[(2S)-1-[2-(2,6-dimethylphenoxy)acetyl]pyrrolidin-2-yl]-3,4-dihydroxy-1-phenylbutan-2-yl]acetamide (PubChem CID 11613936) has the molecular formula C34H42N2O6 and a molecular weight of 574.72 g/mol. Its IUPAC name is 2-(2,6-dimethylphenoxy)-N-[(2S,3S,4S)-4-[(2S)-1-[2-(2,6-dimethylphenoxy)acetyl]pyrrolidin-2-yl]-3,4-dihydroxy-1-phenylbutan-2-yl]acetamide.

Molecular Properties

Compound Name2-(2,6-dimethylphenoxy)-N-[(2S,3S,4S)-4-[(2S)-1-[2-(2,6-dimethylphenoxy)acetyl]pyrrolidin-2-yl]-3,4-dihydroxy-1-phenylbutan-2-yl]acetamide
PubChem CID11613936
Molecular FormulaC34H42N2O6
Molecular Weight574.72 g/mol
Exact Mass574.30
IUPAC Name2-(2,6-dimethylphenoxy)-N-[(2S,3S,4S)-4-[(2S)-1-[2-(2,6-dimethylphenoxy)acetyl]pyrrolidin-2-yl]-3,4-dihydroxy-1-phenylbutan-2-yl]acetamide
SMILESCc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@@H]1CCCN1C(=O)COc1c(C)cccc1C
InChIInChI=1S/C34H42N2O6/c1-22-11-8-12-23(2)33(22)41-20-29(37)35-27(19-26-15-6-5-7-16-26)31(39)32(40)28-17-10-18-36(28)30(38)21-42-34-24(3)13-9-14-25(34)4/h5-9,11-16,27-28,31-32,39-40H,10,17-21H2,1-4H3,(H,35,37)/t27-,28-,31-,32-/m0/s1
InChIKeyKVJAYJAKAUAELO-KOUWNTBJSA-N
XLogP3.82
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.72
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylphenoxy)-N-[(2S,3S,4S)-4-[(2S)-1-[2-(2,6-dimethylphenoxy)acetyl]pyrrolidin-2-yl]-3,4-dihydroxy-1-phenylbutan-2-yl]acetamide?
The IUPAC name of 2-(2,6-dimethylphenoxy)-N-[(2S,3S,4S)-4-[(2S)-1-[2-(2,6-dimethylphenoxy)acetyl]pyrrolidin-2-yl]-3,4-dihydroxy-1-phenylbutan-2-yl]acetamide (CID 11613936) is 2-(2,6-dimethylphenoxy)-N-[(2S,3S,4S)-4-[(2S)-1-[2-(2,6-dimethylphenoxy)acetyl]pyrrolidin-2-yl]-3,4-dihydroxy-1-phenylbutan-2-yl]acetamide.
What is the SMILES notation for 2-(2,6-dimethylphenoxy)-N-[(2S,3S,4S)-4-[(2S)-1-[2-(2,6-dimethylphenoxy)acetyl]pyrrolidin-2-yl]-3,4-dihydroxy-1-phenylbutan-2-yl]acetamide?
The canonical SMILES for 2-(2,6-dimethylphenoxy)-N-[(2S,3S,4S)-4-[(2S)-1-[2-(2,6-dimethylphenoxy)acetyl]pyrrolidin-2-yl]-3,4-dihydroxy-1-phenylbutan-2-yl]acetamide is Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@@H]1CCCN1C(=O)COc1c(C)cccc1C.
What is the InChIKey of 2-(2,6-dimethylphenoxy)-N-[(2S,3S,4S)-4-[(2S)-1-[2-(2,6-dimethylphenoxy)acetyl]pyrrolidin-2-yl]-3,4-dihydroxy-1-phenylbutan-2-yl]acetamide?
The InChIKey is KVJAYJAKAUAELO-KOUWNTBJSA-N. The full InChI is InChI=1S/C34H42N2O6/c1-22-11-8-12-23(2)33(22)41-20-29(37)35-27(19-26-15-6-5-7-16-26)31(39)32(40)28-17-10-18-36(28)30(38)21-42-34-24(3)13-9-14-25(34)4/h5-9,11-16,27-28,31-32,39-40H,10,17-21H2,1-4H3,(H,35,37)/t27-,28-,31-,32-/m0/s1.
What are the key properties of 2-(2,6-dimethylphenoxy)-N-[(2S,3S,4S)-4-[(2S)-1-[2-(2,6-dimethylphenoxy)acetyl]pyrrolidin-2-yl]-3,4-dihydroxy-1-phenylbutan-2-yl]acetamide?
2-(2,6-dimethylphenoxy)-N-[(2S,3S,4S)-4-[(2S)-1-[2-(2,6-dimethylphenoxy)acetyl]pyrrolidin-2-yl]-3,4-dihydroxy-1-phenylbutan-2-yl]acetamide has a molecular weight of 574.72 g/mol, XLogP of 3.82, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylphenoxy)-N-[(2S,3S,4S)-4-[(2S)-1-[2-(2,6-dimethylphenoxy)acetyl]pyrrolidin-2-yl]-3,4-dihydroxy-1-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 11613936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).