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

C38H38N2O8 — CID 10699430

IUPAC(1S,2S,3S,4S)-3,4-bis[ethyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid
SMILESCCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)[C@@H]1[C@H](C(=O)O)[C@@H](C(=O)O)[C@H]1C(=O)N(CC)Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C38H38N2O8/c1-3-39(23-25-15-19-29(20-16-25)47-27-11-7-5-8-12-27)35(41)31-32(34(38(45)46)33(31)37(43)44)36(42)40(4-2)24-26-17-21-30(22-18-26)48-28-13-9-6-10-14-28/h5-22,31-34H,3-4,23-24H2,1-2H3,(H,43,44)(H,45,46)/t31-,32-,33-,34-/m0/s1
InChIKeyWGEDCZKAVYDANK-CUPIEXAXSA-N
MW650.73 g/mol
LogP6.32
Rot. Bonds14

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

(1S,2S,3S,4S)-3,4-bis[ethyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid (PubChem CID 10699430) has the molecular formula C38H38N2O8 and a molecular weight of 650.73 g/mol. Its IUPAC name is (1S,2S,3S,4S)-3,4-bis[ethyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(1S,2S,3S,4S)-3,4-bis[ethyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid
PubChem CID10699430
Molecular FormulaC38H38N2O8
Molecular Weight650.73 g/mol
Exact Mass650.26
IUPAC Name(1S,2S,3S,4S)-3,4-bis[ethyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid
SMILESCCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)[C@@H]1[C@H](C(=O)O)[C@@H](C(=O)O)[C@H]1C(=O)N(CC)Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C38H38N2O8/c1-3-39(23-25-15-19-29(20-16-25)47-27-11-7-5-8-12-27)35(41)31-32(34(38(45)46)33(31)37(43)44)36(42)40(4-2)24-26-17-21-30(22-18-26)48-28-13-9-6-10-14-28/h5-22,31-34H,3-4,23-24H2,1-2H3,(H,43,44)(H,45,46)/t31-,32-,33-,34-/m0/s1
InChIKeyWGEDCZKAVYDANK-CUPIEXAXSA-N
XLogP6.32
TPSA133.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.73
LogP ≤ 56.32
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[ethyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid?
The IUPAC name of (1S,2S,3S,4S)-3,4-bis[ethyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid (CID 10699430) is (1S,2S,3S,4S)-3,4-bis[ethyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid.
What is the SMILES notation for (1S,2S,3S,4S)-3,4-bis[ethyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid?
The canonical SMILES for (1S,2S,3S,4S)-3,4-bis[ethyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid is CCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)[C@@H]1[C@H](C(=O)O)[C@@H](C(=O)O)[C@H]1C(=O)N(CC)Cc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of (1S,2S,3S,4S)-3,4-bis[ethyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid?
The InChIKey is WGEDCZKAVYDANK-CUPIEXAXSA-N. The full InChI is InChI=1S/C38H38N2O8/c1-3-39(23-25-15-19-29(20-16-25)47-27-11-7-5-8-12-27)35(41)31-32(34(38(45)46)33(31)37(43)44)36(42)40(4-2)24-26-17-21-30(22-18-26)48-28-13-9-6-10-14-28/h5-22,31-34H,3-4,23-24H2,1-2H3,(H,43,44)(H,45,46)/t31-,32-,33-,34-/m0/s1.
What are the key properties of (1S,2S,3S,4S)-3,4-bis[ethyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid?
(1S,2S,3S,4S)-3,4-bis[ethyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid has a molecular weight of 650.73 g/mol, XLogP of 6.32, 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[ethyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid is sourced from PubChem (CID 10699430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).