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

C36H34N2O8 — CID 10793959

IUPAC(1S,2S,3S,4S)-3,4-bis[methyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid
SMILESCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)[C@@H]1[C@H](C(=O)O)[C@@H](C(=O)O)[C@H]1C(=O)N(C)Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C36H34N2O8/c1-37(21-23-13-17-27(18-14-23)45-25-9-5-3-6-10-25)33(39)29-30(32(36(43)44)31(29)35(41)42)34(40)38(2)22-24-15-19-28(20-16-24)46-26-11-7-4-8-12-26/h3-20,29-32H,21-22H2,1-2H3,(H,41,42)(H,43,44)/t29-,30-,31-,32-/m0/s1
InChIKeyWTXUUEGELOPLGC-YDPTYEFTSA-N
MW622.67 g/mol
LogP5.54
Rot. Bonds12

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

(1S,2S,3S,4S)-3,4-bis[methyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid (PubChem CID 10793959) has the molecular formula C36H34N2O8 and a molecular weight of 622.67 g/mol. Its IUPAC name is (1S,2S,3S,4S)-3,4-bis[methyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(1S,2S,3S,4S)-3,4-bis[methyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid
PubChem CID10793959
Molecular FormulaC36H34N2O8
Molecular Weight622.67 g/mol
Exact Mass622.23
IUPAC Name(1S,2S,3S,4S)-3,4-bis[methyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid
SMILESCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)[C@@H]1[C@H](C(=O)O)[C@@H](C(=O)O)[C@H]1C(=O)N(C)Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C36H34N2O8/c1-37(21-23-13-17-27(18-14-23)45-25-9-5-3-6-10-25)33(39)29-30(32(36(43)44)31(29)35(41)42)34(40)38(2)22-24-15-19-28(20-16-24)46-26-11-7-4-8-12-26/h3-20,29-32H,21-22H2,1-2H3,(H,41,42)(H,43,44)/t29-,30-,31-,32-/m0/s1
InChIKeyWTXUUEGELOPLGC-YDPTYEFTSA-N
XLogP5.54
TPSA133.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.67
LogP ≤ 55.54
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[methyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid?
The IUPAC name of (1S,2S,3S,4S)-3,4-bis[methyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid (CID 10793959) is (1S,2S,3S,4S)-3,4-bis[methyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid.
What is the SMILES notation for (1S,2S,3S,4S)-3,4-bis[methyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid?
The canonical SMILES for (1S,2S,3S,4S)-3,4-bis[methyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid is CN(Cc1ccc(Oc2ccccc2)cc1)C(=O)[C@@H]1[C@H](C(=O)O)[C@@H](C(=O)O)[C@H]1C(=O)N(C)Cc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of (1S,2S,3S,4S)-3,4-bis[methyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid?
The InChIKey is WTXUUEGELOPLGC-YDPTYEFTSA-N. The full InChI is InChI=1S/C36H34N2O8/c1-37(21-23-13-17-27(18-14-23)45-25-9-5-3-6-10-25)33(39)29-30(32(36(43)44)31(29)35(41)42)34(40)38(2)22-24-15-19-28(20-16-24)46-26-11-7-4-8-12-26/h3-20,29-32H,21-22H2,1-2H3,(H,41,42)(H,43,44)/t29-,30-,31-,32-/m0/s1.
What are the key properties of (1S,2S,3S,4S)-3,4-bis[methyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid?
(1S,2S,3S,4S)-3,4-bis[methyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid has a molecular weight of 622.67 g/mol, XLogP of 5.54, 12 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[methyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid is sourced from PubChem (CID 10793959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).