(1R,2S,3R,4S)-3,4-bis[[phenoxy(phenyl)methyl]-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid

C40H42N2O8 — CID 18663883

IUPAC(1R,2S,3R,4S)-3,4-bis[[phenoxy(phenyl)methyl]-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
SMILESCCCN(C(=O)[C@@H]1[C@@H](C(=O)O)[C@@H](C(=O)O)[C@@H]1C(=O)N(CCC)C(Oc1ccccc1)c1ccccc1)C(Oc1ccccc1)c1ccccc1
InChIInChI=1S/C40H42N2O8/c1-3-25-41(37(27-17-9-5-10-18-27)49-29-21-13-7-14-22-29)35(43)31-32(34(40(47)48)33(31)39(45)46)36(44)42(26-4-2)38(28-19-11-6-12-20-28)50-30-23-15-8-16-24-30/h5-24,31-34,37-38H,3-4,25-26H2,1-2H3,(H,45,46)(H,47,48)/t31-,32+,33+,34-,37?,38?
InChIKeyGWAXIJBBGQWUFY-QVIKDBGFSA-N
MW678.78 g/mol
LogP6.67
Rot. Bonds16

About (1R,2S,3R,4S)-3,4-bis[[phenoxy(phenyl)methyl]-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid

(1R,2S,3R,4S)-3,4-bis[[phenoxy(phenyl)methyl]-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid (PubChem CID 18663883) has the molecular formula C40H42N2O8 and a molecular weight of 678.78 g/mol. Its IUPAC name is (1R,2S,3R,4S)-3,4-bis[[phenoxy(phenyl)methyl]-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4S)-3,4-bis[[phenoxy(phenyl)methyl]-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
PubChem CID18663883
Molecular FormulaC40H42N2O8
Molecular Weight678.78 g/mol
Exact Mass678.29
IUPAC Name(1R,2S,3R,4S)-3,4-bis[[phenoxy(phenyl)methyl]-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
SMILESCCCN(C(=O)[C@@H]1[C@@H](C(=O)O)[C@@H](C(=O)O)[C@@H]1C(=O)N(CCC)C(Oc1ccccc1)c1ccccc1)C(Oc1ccccc1)c1ccccc1
InChIInChI=1S/C40H42N2O8/c1-3-25-41(37(27-17-9-5-10-18-27)49-29-21-13-7-14-22-29)35(43)31-32(34(40(47)48)33(31)39(45)46)36(44)42(26-4-2)38(28-19-11-6-12-20-28)50-30-23-15-8-16-24-30/h5-24,31-34,37-38H,3-4,25-26H2,1-2H3,(H,45,46)(H,47,48)/t31-,32+,33+,34-,37?,38?
InChIKeyGWAXIJBBGQWUFY-QVIKDBGFSA-N
XLogP6.67
TPSA133.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.78
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-3,4-bis[[phenoxy(phenyl)methyl]-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid?
The IUPAC name of (1R,2S,3R,4S)-3,4-bis[[phenoxy(phenyl)methyl]-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid (CID 18663883) is (1R,2S,3R,4S)-3,4-bis[[phenoxy(phenyl)methyl]-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid.
What is the SMILES notation for (1R,2S,3R,4S)-3,4-bis[[phenoxy(phenyl)methyl]-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid?
The canonical SMILES for (1R,2S,3R,4S)-3,4-bis[[phenoxy(phenyl)methyl]-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid is CCCN(C(=O)[C@@H]1[C@@H](C(=O)O)[C@@H](C(=O)O)[C@@H]1C(=O)N(CCC)C(Oc1ccccc1)c1ccccc1)C(Oc1ccccc1)c1ccccc1.
What is the InChIKey of (1R,2S,3R,4S)-3,4-bis[[phenoxy(phenyl)methyl]-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid?
The InChIKey is GWAXIJBBGQWUFY-QVIKDBGFSA-N. The full InChI is InChI=1S/C40H42N2O8/c1-3-25-41(37(27-17-9-5-10-18-27)49-29-21-13-7-14-22-29)35(43)31-32(34(40(47)48)33(31)39(45)46)36(44)42(26-4-2)38(28-19-11-6-12-20-28)50-30-23-15-8-16-24-30/h5-24,31-34,37-38H,3-4,25-26H2,1-2H3,(H,45,46)(H,47,48)/t31-,32+,33+,34-,37?,38?.
What are the key properties of (1R,2S,3R,4S)-3,4-bis[[phenoxy(phenyl)methyl]-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid?
(1R,2S,3R,4S)-3,4-bis[[phenoxy(phenyl)methyl]-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid has a molecular weight of 678.78 g/mol, XLogP of 6.67, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S)-3,4-bis[[phenoxy(phenyl)methyl]-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid is sourced from PubChem (CID 18663883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).