4-[[3-[[2-[4-(1-adamantyl)phenoxy]acetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamoyl]-2,6-dimethylbenzoic acid

C33H38N2O5 — CID 171684840

IUPAC4-[[3-[[2-[4-(1-adamantyl)phenoxy]acetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamoyl]-2,6-dimethylbenzoic acid
SMILESCc1cc(C(=O)NC23CC(NC(=O)COc4ccc(C56CC7CC(CC(C7)C5)C6)cc4)(C2)C3)cc(C)c1C(=O)O
InChIInChI=1S/C33H38N2O5/c1-19-7-24(8-20(2)28(19)30(38)39)29(37)35-33-16-32(17-33,18-33)34-27(36)15-40-26-5-3-25(4-6-26)31-12-21-9-22(13-31)11-23(10-21)14-31/h3-8,21-23H,9-18H2,1-2H3,(H,34,36)(H,35,37)(H,38,39)
InChIKeyWSTCMUSVQTWSHH-UHFFFAOYSA-N
MW542.68 g/mol
LogP5.07
Rot. Bonds8

About 4-[[3-[[2-[4-(1-adamantyl)phenoxy]acetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamoyl]-2,6-dimethylbenzoic acid

4-[[3-[[2-[4-(1-adamantyl)phenoxy]acetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamoyl]-2,6-dimethylbenzoic acid (PubChem CID 171684840) has the molecular formula C33H38N2O5 and a molecular weight of 542.68 g/mol. Its IUPAC name is 4-[[3-[[2-[4-(1-adamantyl)phenoxy]acetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamoyl]-2,6-dimethylbenzoic acid.

Molecular Properties

Compound Name4-[[3-[[2-[4-(1-adamantyl)phenoxy]acetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamoyl]-2,6-dimethylbenzoic acid
PubChem CID171684840
Molecular FormulaC33H38N2O5
Molecular Weight542.68 g/mol
Exact Mass542.28
IUPAC Name4-[[3-[[2-[4-(1-adamantyl)phenoxy]acetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamoyl]-2,6-dimethylbenzoic acid
SMILESCc1cc(C(=O)NC23CC(NC(=O)COc4ccc(C56CC7CC(CC(C7)C5)C6)cc4)(C2)C3)cc(C)c1C(=O)O
InChIInChI=1S/C33H38N2O5/c1-19-7-24(8-20(2)28(19)30(38)39)29(37)35-33-16-32(17-33,18-33)34-27(36)15-40-26-5-3-25(4-6-26)31-12-21-9-22(13-31)11-23(10-21)14-31/h3-8,21-23H,9-18H2,1-2H3,(H,34,36)(H,35,37)(H,38,39)
InChIKeyWSTCMUSVQTWSHH-UHFFFAOYSA-N
XLogP5.07
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.68
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[4-(1-adamantyl)phenoxy]acetyl]amino]-5-chlorobenzoic acid
CID 66679797
2-[4-(1-adamantyl)phenoxy]-N-(3-hydroxyphenyl)acetamide
CID 24811214
2-[4-(1-adamantyl)phenoxy]-N-(4-fluorophenyl)acetamide
CID 4071679
N-(1-adamantyl)-2-(3,5-dimethoxyphenoxy)acetamide
CID 7707186
2-[4-(1-adamantyl)phenoxy]-N-[3-(2H-tetrazol-5-yl)phenyl]acetamide
CID 24811559
N-(1-adamantyl)-2-(4-nitrophenoxy)acetamide
CID 4212692
2-[4-(1-adamantyl)phenoxy]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide
CID 4798626
tert-butyl 4-[2-[4-(1-adamantyl)phenoxy]acetyl]piperazine-1-carboxylate
CID 71542291
[2-(1-adamantylamino)-2-oxoethyl] 2-phenoxyacetate
CID 5158793
[3-[[2-[4-(1-adamantyl)phenoxy]acetyl]amino]phenyl] sulfamate
CID 24811561
ethyl (E)-4-[4-(1-adamantyl)phenoxy]but-2-enoate
CID 70637851
[4-(1-adamantyl)phenyl] N-propylcarbamate
CID 5154049

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[2-[4-(1-adamantyl)phenoxy]acetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamoyl]-2,6-dimethylbenzoic acid?
The IUPAC name of 4-[[3-[[2-[4-(1-adamantyl)phenoxy]acetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamoyl]-2,6-dimethylbenzoic acid (CID 171684840) is 4-[[3-[[2-[4-(1-adamantyl)phenoxy]acetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamoyl]-2,6-dimethylbenzoic acid.
What is the SMILES notation for 4-[[3-[[2-[4-(1-adamantyl)phenoxy]acetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamoyl]-2,6-dimethylbenzoic acid?
The canonical SMILES for 4-[[3-[[2-[4-(1-adamantyl)phenoxy]acetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamoyl]-2,6-dimethylbenzoic acid is Cc1cc(C(=O)NC23CC(NC(=O)COc4ccc(C56CC7CC(CC(C7)C5)C6)cc4)(C2)C3)cc(C)c1C(=O)O.
What is the InChIKey of 4-[[3-[[2-[4-(1-adamantyl)phenoxy]acetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamoyl]-2,6-dimethylbenzoic acid?
The InChIKey is WSTCMUSVQTWSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O5/c1-19-7-24(8-20(2)28(19)30(38)39)29(37)35-33-16-32(17-33,18-33)34-27(36)15-40-26-5-3-25(4-6-26)31-12-21-9-22(13-31)11-23(10-21)14-31/h3-8,21-23H,9-18H2,1-2H3,(H,34,36)(H,35,37)(H,38,39).
What are the key properties of 4-[[3-[[2-[4-(1-adamantyl)phenoxy]acetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamoyl]-2,6-dimethylbenzoic acid?
4-[[3-[[2-[4-(1-adamantyl)phenoxy]acetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamoyl]-2,6-dimethylbenzoic acid has a molecular weight of 542.68 g/mol, XLogP of 5.07, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[2-[4-(1-adamantyl)phenoxy]acetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamoyl]-2,6-dimethylbenzoic acid is sourced from PubChem (CID 171684840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).