(1S,2S,3S,4S)-3,4-bis[(4-phenoxyphenyl)methyl-propan-2-ylcarbamoyl]cyclobutane-1,2-dicarboxylic acid

C40H42N2O8 — CID 10508723

IUPAC(1S,2S,3S,4S)-3,4-bis[(4-phenoxyphenyl)methyl-propan-2-ylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
SMILESCC(C)N(Cc1ccc(Oc2ccccc2)cc1)C(=O)[C@@H]1[C@H](C(=O)O)[C@@H](C(=O)O)[C@H]1C(=O)N(Cc1ccc(Oc2ccccc2)cc1)C(C)C
InChIInChI=1S/C40H42N2O8/c1-25(2)41(23-27-15-19-31(20-16-27)49-29-11-7-5-8-12-29)37(43)33-34(36(40(47)48)35(33)39(45)46)38(44)42(26(3)4)24-28-17-21-32(22-18-28)50-30-13-9-6-10-14-30/h5-22,25-26,33-36H,23-24H2,1-4H3,(H,45,46)(H,47,48)/t33-,34-,35-,36-/m0/s1
InChIKeyQFJFRKABPBFFGA-ZYADHFCISA-N
MW678.78 g/mol
LogP7.09
Rot. Bonds14

About (1S,2S,3S,4S)-3,4-bis[(4-phenoxyphenyl)methyl-propan-2-ylcarbamoyl]cyclobutane-1,2-dicarboxylic acid

(1S,2S,3S,4S)-3,4-bis[(4-phenoxyphenyl)methyl-propan-2-ylcarbamoyl]cyclobutane-1,2-dicarboxylic acid (PubChem CID 10508723) has the molecular formula C40H42N2O8 and a molecular weight of 678.78 g/mol. Its IUPAC name is (1S,2S,3S,4S)-3,4-bis[(4-phenoxyphenyl)methyl-propan-2-ylcarbamoyl]cyclobutane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(1S,2S,3S,4S)-3,4-bis[(4-phenoxyphenyl)methyl-propan-2-ylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
PubChem CID10508723
Molecular FormulaC40H42N2O8
Molecular Weight678.78 g/mol
Exact Mass678.29
IUPAC Name(1S,2S,3S,4S)-3,4-bis[(4-phenoxyphenyl)methyl-propan-2-ylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
SMILESCC(C)N(Cc1ccc(Oc2ccccc2)cc1)C(=O)[C@@H]1[C@H](C(=O)O)[C@@H](C(=O)O)[C@H]1C(=O)N(Cc1ccc(Oc2ccccc2)cc1)C(C)C
InChIInChI=1S/C40H42N2O8/c1-25(2)41(23-27-15-19-31(20-16-27)49-29-11-7-5-8-12-29)37(43)33-34(36(40(47)48)35(33)39(45)46)38(44)42(26(3)4)24-28-17-21-32(22-18-28)50-30-13-9-6-10-14-30/h5-22,25-26,33-36H,23-24H2,1-4H3,(H,45,46)(H,47,48)/t33-,34-,35-,36-/m0/s1
InChIKeyQFJFRKABPBFFGA-ZYADHFCISA-N
XLogP7.09
TPSA133.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.78
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4S)-3,4-bis[(4-phenoxyphenyl)methyl-propan-2-ylcarbamoyl]cyclobutane-1,2-dicarboxylic acid?
The IUPAC name of (1S,2S,3S,4S)-3,4-bis[(4-phenoxyphenyl)methyl-propan-2-ylcarbamoyl]cyclobutane-1,2-dicarboxylic acid (CID 10508723) is (1S,2S,3S,4S)-3,4-bis[(4-phenoxyphenyl)methyl-propan-2-ylcarbamoyl]cyclobutane-1,2-dicarboxylic acid.
What is the SMILES notation for (1S,2S,3S,4S)-3,4-bis[(4-phenoxyphenyl)methyl-propan-2-ylcarbamoyl]cyclobutane-1,2-dicarboxylic acid?
The canonical SMILES for (1S,2S,3S,4S)-3,4-bis[(4-phenoxyphenyl)methyl-propan-2-ylcarbamoyl]cyclobutane-1,2-dicarboxylic acid is CC(C)N(Cc1ccc(Oc2ccccc2)cc1)C(=O)[C@@H]1[C@H](C(=O)O)[C@@H](C(=O)O)[C@H]1C(=O)N(Cc1ccc(Oc2ccccc2)cc1)C(C)C.
What is the InChIKey of (1S,2S,3S,4S)-3,4-bis[(4-phenoxyphenyl)methyl-propan-2-ylcarbamoyl]cyclobutane-1,2-dicarboxylic acid?
The InChIKey is QFJFRKABPBFFGA-ZYADHFCISA-N. The full InChI is InChI=1S/C40H42N2O8/c1-25(2)41(23-27-15-19-31(20-16-27)49-29-11-7-5-8-12-29)37(43)33-34(36(40(47)48)35(33)39(45)46)38(44)42(26(3)4)24-28-17-21-32(22-18-28)50-30-13-9-6-10-14-30/h5-22,25-26,33-36H,23-24H2,1-4H3,(H,45,46)(H,47,48)/t33-,34-,35-,36-/m0/s1.
What are the key properties of (1S,2S,3S,4S)-3,4-bis[(4-phenoxyphenyl)methyl-propan-2-ylcarbamoyl]cyclobutane-1,2-dicarboxylic acid?
(1S,2S,3S,4S)-3,4-bis[(4-phenoxyphenyl)methyl-propan-2-ylcarbamoyl]cyclobutane-1,2-dicarboxylic acid has a molecular weight of 678.78 g/mol, XLogP of 7.09, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4S)-3,4-bis[(4-phenoxyphenyl)methyl-propan-2-ylcarbamoyl]cyclobutane-1,2-dicarboxylic acid is sourced from PubChem (CID 10508723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).