3,4-bis[[(1S)-2-cyclopropyl-1-phenylethyl]-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid

C56H54N2O8 — CID 67770792

IUPAC3,4-bis[[(1S)-2-cyclopropyl-1-phenylethyl]-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid
SMILESO=C(O)C1C(C(=O)O)C(C(=O)N(Cc2ccc(Oc3ccccc3)cc2)[C@@H](CC2CC2)c2ccccc2)C1C(=O)N(Cc1ccc(Oc2ccccc2)cc1)[C@@H](CC1CC1)c1ccccc1
InChIInChI=1S/C56H54N2O8/c59-53(57(47(33-37-21-22-37)41-13-5-1-6-14-41)35-39-25-29-45(30-26-39)65-43-17-9-3-10-18-43)49-50(52(56(63)64)51(49)55(61)62)54(60)58(48(34-38-23-24-38)42-15-7-2-8-16-42)36-40-27-31-46(32-28-40)66-44-19-11-4-12-20-44/h1-20,25-32,37-38,47-52H,21-24,33-36H2,(H,61,62)(H,63,64)/t47-,48-,49?,50?,51?,52?/m0/s1
InChIKeyYWFRWXWXNYOWCK-MJQWFKNXSA-N
MW883.05 g/mol
LogP11.36
Rot. Bonds20

About 3,4-bis[[(1S)-2-cyclopropyl-1-phenylethyl]-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid

3,4-bis[[(1S)-2-cyclopropyl-1-phenylethyl]-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid (PubChem CID 67770792) has the molecular formula C56H54N2O8 and a molecular weight of 883.05 g/mol. Its IUPAC name is 3,4-bis[[(1S)-2-cyclopropyl-1-phenylethyl]-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name3,4-bis[[(1S)-2-cyclopropyl-1-phenylethyl]-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid
PubChem CID67770792
Molecular FormulaC56H54N2O8
Molecular Weight883.05 g/mol
Exact Mass882.39
IUPAC Name3,4-bis[[(1S)-2-cyclopropyl-1-phenylethyl]-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid
SMILESO=C(O)C1C(C(=O)O)C(C(=O)N(Cc2ccc(Oc3ccccc3)cc2)[C@@H](CC2CC2)c2ccccc2)C1C(=O)N(Cc1ccc(Oc2ccccc2)cc1)[C@@H](CC1CC1)c1ccccc1
InChIInChI=1S/C56H54N2O8/c59-53(57(47(33-37-21-22-37)41-13-5-1-6-14-41)35-39-25-29-45(30-26-39)65-43-17-9-3-10-18-43)49-50(52(56(63)64)51(49)55(61)62)54(60)58(48(34-38-23-24-38)42-15-7-2-8-16-42)36-40-27-31-46(32-28-40)66-44-19-11-4-12-20-44/h1-20,25-32,37-38,47-52H,21-24,33-36H2,(H,61,62)(H,63,64)/t47-,48-,49?,50?,51?,52?/m0/s1
InChIKeyYWFRWXWXNYOWCK-MJQWFKNXSA-N
XLogP11.36
TPSA133.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.05
LogP ≤ 511.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(1S,2S,3S,4S)-3,4-bis[(4-phenoxyphenyl)methyl-propan-2-ylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 10508723
3,4-bis[[(2S)-butan-2-yl]-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 67770557
3,4-bis[cyclopentyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 19069170
(1R,2R,3R,4R)-3,4-bis[[(1S)-1-(4-phenoxyphenyl)butyl]-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 18663928
3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-methoxycarbonylcyclobutane-1,2-dicarboxylic acid
CID 18942930
3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 19069178
3,4-bis[methyl-[(1R)-1-(4-phenoxyphenyl)butyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 67770830
(1R,2R,3R,4R)-3,4-bis[2-methylsulfanylethyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 18663890
(1S,2S,3S,5S)-3,5-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclopentane-1,2-dicarboxylic acid
CID 10055456
3,4-bis[(4-phenoxyphenyl)methyl-(thiophen-2-ylmethyl)carbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 19069334
2,4-bis[furan-2-ylmethyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid
CID 19048170
3-[(4-phenoxyphenyl)-[(1R)-1-phenylpropyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 67663604

Frequently Asked Questions

What is the IUPAC name of 3,4-bis[[(1S)-2-cyclopropyl-1-phenylethyl]-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid?
The IUPAC name of 3,4-bis[[(1S)-2-cyclopropyl-1-phenylethyl]-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid (CID 67770792) is 3,4-bis[[(1S)-2-cyclopropyl-1-phenylethyl]-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid.
What is the SMILES notation for 3,4-bis[[(1S)-2-cyclopropyl-1-phenylethyl]-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid?
The canonical SMILES for 3,4-bis[[(1S)-2-cyclopropyl-1-phenylethyl]-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid is O=C(O)C1C(C(=O)O)C(C(=O)N(Cc2ccc(Oc3ccccc3)cc2)[C@@H](CC2CC2)c2ccccc2)C1C(=O)N(Cc1ccc(Oc2ccccc2)cc1)[C@@H](CC1CC1)c1ccccc1.
What is the InChIKey of 3,4-bis[[(1S)-2-cyclopropyl-1-phenylethyl]-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid?
The InChIKey is YWFRWXWXNYOWCK-MJQWFKNXSA-N. The full InChI is InChI=1S/C56H54N2O8/c59-53(57(47(33-37-21-22-37)41-13-5-1-6-14-41)35-39-25-29-45(30-26-39)65-43-17-9-3-10-18-43)49-50(52(56(63)64)51(49)55(61)62)54(60)58(48(34-38-23-24-38)42-15-7-2-8-16-42)36-40-27-31-46(32-28-40)66-44-19-11-4-12-20-44/h1-20,25-32,37-38,47-52H,21-24,33-36H2,(H,61,62)(H,63,64)/t47-,48-,49?,50?,51?,52?/m0/s1.
What are the key properties of 3,4-bis[[(1S)-2-cyclopropyl-1-phenylethyl]-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid?
3,4-bis[[(1S)-2-cyclopropyl-1-phenylethyl]-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid has a molecular weight of 883.05 g/mol, XLogP of 11.36, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis[[(1S)-2-cyclopropyl-1-phenylethyl]-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid is sourced from PubChem (CID 67770792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).