(1S,2S,3S,5S)-3,5-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclopentane-1,2-dicarboxylic acid

C41H44N2O8 — CID 10055456

IUPAC(1S,2S,3S,5S)-3,5-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclopentane-1,2-dicarboxylic acid
SMILESCCCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)[C@H]1C[C@H](C(=O)N(CCC)Cc2ccc(Oc3ccccc3)cc2)[C@H](C(=O)O)[C@H]1C(=O)O
InChIInChI=1S/C41H44N2O8/c1-3-23-42(26-28-15-19-32(20-16-28)50-30-11-7-5-8-12-30)38(44)34-25-35(37(41(48)49)36(34)40(46)47)39(45)43(24-4-2)27-29-17-21-33(22-18-29)51-31-13-9-6-10-14-31/h5-22,34-37H,3-4,23-27H2,1-2H3,(H,46,47)(H,48,49)/t34-,35-,36-,37-/m0/s1
InChIKeyIZTGJWDQNQVQPP-BQYLNSIHSA-N
MW692.81 g/mol
LogP7.49
Rot. Bonds16

About (1S,2S,3S,5S)-3,5-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclopentane-1,2-dicarboxylic acid

(1S,2S,3S,5S)-3,5-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclopentane-1,2-dicarboxylic acid (PubChem CID 10055456) has the molecular formula C41H44N2O8 and a molecular weight of 692.81 g/mol. Its IUPAC name is (1S,2S,3S,5S)-3,5-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclopentane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(1S,2S,3S,5S)-3,5-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclopentane-1,2-dicarboxylic acid
PubChem CID10055456
Molecular FormulaC41H44N2O8
Molecular Weight692.81 g/mol
Exact Mass692.31
IUPAC Name(1S,2S,3S,5S)-3,5-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclopentane-1,2-dicarboxylic acid
SMILESCCCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)[C@H]1C[C@H](C(=O)N(CCC)Cc2ccc(Oc3ccccc3)cc2)[C@H](C(=O)O)[C@H]1C(=O)O
InChIInChI=1S/C41H44N2O8/c1-3-23-42(26-28-15-19-32(20-16-28)50-30-11-7-5-8-12-30)38(44)34-25-35(37(41(48)49)36(34)40(46)47)39(45)43(24-4-2)27-29-17-21-33(22-18-29)51-31-13-9-6-10-14-31/h5-22,34-37H,3-4,23-27H2,1-2H3,(H,46,47)(H,48,49)/t34-,35-,36-,37-/m0/s1
InChIKeyIZTGJWDQNQVQPP-BQYLNSIHSA-N
XLogP7.49
TPSA133.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.81
LogP ≤ 57.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,2S,3S,5S)-3,5-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclopentane-1,2-dicarboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

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
2-[carboxy(cyclopentyl)methoxy]carbonyl-4-[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
CID 67663320
(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
3-[(4-phenoxyphenyl)methyl-propylcarbamoyl]-2-(2H-tetrazol-5-yl)cyclobutane-1-carboxylic acid
CID 67663490
(1S,2R,3S,4R)-2-cyano-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
CID 18664038
(1R,2R,3R,4R)-3,4-bis[2-oxo-2-[(4-phenoxyphenyl)methyl-propylamino]ethyl]cyclobutane-1,2-dicarboxylic acid
CID 18663989
methyl 2-[(4-phenoxyphenyl)methyl-propylcarbamoyl]-4-(trifluoromethylsulfonylamino)cyclobutane-1-carboxylate
CID 67665052
(1S,2R,3R,4R)-3,4-bis[[4-(3-methylphenoxy)phenyl]methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 67602166
(1R,2S,3R,4S)-2-(cyanomethyl)-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
CID 18664040
2-amino-3-methyl-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
CID 67602199

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,5S)-3,5-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclopentane-1,2-dicarboxylic acid?
The IUPAC name of (1S,2S,3S,5S)-3,5-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclopentane-1,2-dicarboxylic acid (CID 10055456) is (1S,2S,3S,5S)-3,5-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclopentane-1,2-dicarboxylic acid.
What is the SMILES notation for (1S,2S,3S,5S)-3,5-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclopentane-1,2-dicarboxylic acid?
The canonical SMILES for (1S,2S,3S,5S)-3,5-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclopentane-1,2-dicarboxylic acid is CCCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)[C@H]1C[C@H](C(=O)N(CCC)Cc2ccc(Oc3ccccc3)cc2)[C@H](C(=O)O)[C@H]1C(=O)O.
What is the InChIKey of (1S,2S,3S,5S)-3,5-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclopentane-1,2-dicarboxylic acid?
The InChIKey is IZTGJWDQNQVQPP-BQYLNSIHSA-N. The full InChI is InChI=1S/C41H44N2O8/c1-3-23-42(26-28-15-19-32(20-16-28)50-30-11-7-5-8-12-30)38(44)34-25-35(37(41(48)49)36(34)40(46)47)39(45)43(24-4-2)27-29-17-21-33(22-18-29)51-31-13-9-6-10-14-31/h5-22,34-37H,3-4,23-27H2,1-2H3,(H,46,47)(H,48,49)/t34-,35-,36-,37-/m0/s1.
What are the key properties of (1S,2S,3S,5S)-3,5-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclopentane-1,2-dicarboxylic acid?
(1S,2S,3S,5S)-3,5-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclopentane-1,2-dicarboxylic acid has a molecular weight of 692.81 g/mol, XLogP of 7.49, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,5S)-3,5-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclopentane-1,2-dicarboxylic acid is sourced from PubChem (CID 10055456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).