2-[carboxy(cyclopentyl)methoxy]carbonyl-4-[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid

C30H35NO8 — CID 67663320

IUPAC2-[carboxy(cyclopentyl)methoxy]carbonyl-4-[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
SMILESCCCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)C1CC(C(=O)OC(C(=O)O)C2CCCC2)C1C(=O)O
InChIInChI=1S/C30H35NO8/c1-2-16-31(18-19-12-14-22(15-13-19)38-21-10-4-3-5-11-21)27(32)23-17-24(25(23)28(33)34)30(37)39-26(29(35)36)20-8-6-7-9-20/h3-5,10-15,20,23-26H,2,6-9,16-18H2,1H3,(H,33,34)(H,35,36)
InChIKeyCFVBYFCQFAWNIK-UHFFFAOYSA-N
MW537.61 g/mol
LogP4.74
Rot. Bonds12

About 2-[carboxy(cyclopentyl)methoxy]carbonyl-4-[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid

2-[carboxy(cyclopentyl)methoxy]carbonyl-4-[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 67663320) has the molecular formula C30H35NO8 and a molecular weight of 537.61 g/mol. Its IUPAC name is 2-[carboxy(cyclopentyl)methoxy]carbonyl-4-[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-[carboxy(cyclopentyl)methoxy]carbonyl-4-[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
PubChem CID67663320
Molecular FormulaC30H35NO8
Molecular Weight537.61 g/mol
Exact Mass537.24
IUPAC Name2-[carboxy(cyclopentyl)methoxy]carbonyl-4-[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
SMILESCCCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)C1CC(C(=O)OC(C(=O)O)C2CCCC2)C1C(=O)O
InChIInChI=1S/C30H35NO8/c1-2-16-31(18-19-12-14-22(15-13-19)38-21-10-4-3-5-11-21)27(32)23-17-24(25(23)28(33)34)30(37)39-26(29(35)36)20-8-6-7-9-20/h3-5,10-15,20,23-26H,2,6-9,16-18H2,1H3,(H,33,34)(H,35,36)
InChIKeyCFVBYFCQFAWNIK-UHFFFAOYSA-N
XLogP4.74
TPSA130.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.61
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(1S,2S,3S,5S)-3,5-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclopentane-1,2-dicarboxylic acid
CID 10055456
2-(acetyloxymethoxycarbonyl)-4-[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
CID 67663409
3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 19069178
(1R,2R,3R,4R)-2-amino-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
CID 18664036
2-(carboxymethyl)-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
CID 19069304
(1S,2R,3R,4R)-3,4-bis[[4-(3-methylphenoxy)phenyl]methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 67602166
methyl 2-[(4-phenoxyphenyl)methyl-propylcarbamoyl]-4-(trifluoromethylsulfonylamino)cyclobutane-1-carboxylate
CID 67665052
(1R,2S,3R,4S)-2-(cyanomethyl)-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
CID 18664040
2-(2-methylpropanoyloxymethoxycarbonyl)-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
CID 19069446
(1S,2S,3S,4S)-2-(3-methylbutoxycarbonyl)-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
CID 18663968
3-[(4-phenoxyphenyl)methyl-propylcarbamoyl]-2-(2H-tetrazol-5-yl)cyclobutane-1-carboxylic acid
CID 67663490
(1R,2R,3R,4R)-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid;pyrrolidine-2-carboxamide
CID 67601479

Frequently Asked Questions

What is the IUPAC name of 2-[carboxy(cyclopentyl)methoxy]carbonyl-4-[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 2-[carboxy(cyclopentyl)methoxy]carbonyl-4-[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid (CID 67663320) is 2-[carboxy(cyclopentyl)methoxy]carbonyl-4-[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-[carboxy(cyclopentyl)methoxy]carbonyl-4-[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-[carboxy(cyclopentyl)methoxy]carbonyl-4-[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid is CCCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)C1CC(C(=O)OC(C(=O)O)C2CCCC2)C1C(=O)O.
What is the InChIKey of 2-[carboxy(cyclopentyl)methoxy]carbonyl-4-[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is CFVBYFCQFAWNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO8/c1-2-16-31(18-19-12-14-22(15-13-19)38-21-10-4-3-5-11-21)27(32)23-17-24(25(23)28(33)34)30(37)39-26(29(35)36)20-8-6-7-9-20/h3-5,10-15,20,23-26H,2,6-9,16-18H2,1H3,(H,33,34)(H,35,36).
What are the key properties of 2-[carboxy(cyclopentyl)methoxy]carbonyl-4-[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid?
2-[carboxy(cyclopentyl)methoxy]carbonyl-4-[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 537.61 g/mol, XLogP of 4.74, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxy(cyclopentyl)methoxy]carbonyl-4-[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 67663320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).