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

C42H46N2O8 — CID 10818542

IUPAC(1S,2S,3S,4S)-3,4-bis[2-methylpropyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid
SMILESCC(C)CN(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)CC(C)C
InChIInChI=1S/C42H46N2O8/c1-27(2)23-43(25-29-15-19-33(20-16-29)51-31-11-7-5-8-12-31)39(45)35-36(38(42(49)50)37(35)41(47)48)40(46)44(24-28(3)4)26-30-17-21-34(22-18-30)52-32-13-9-6-10-14-32/h5-22,27-28,35-38H,23-26H2,1-4H3,(H,47,48)(H,49,50)/t35-,36-,37-,38-/m0/s1
InChIKeyZXCUOCHXNYWBBG-ZQWQDMLBSA-N
MW706.84 g/mol
LogP7.59
Rot. Bonds16

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

(1S,2S,3S,4S)-3,4-bis[2-methylpropyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid (PubChem CID 10818542) has the molecular formula C42H46N2O8 and a molecular weight of 706.84 g/mol. Its IUPAC name is (1S,2S,3S,4S)-3,4-bis[2-methylpropyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(1S,2S,3S,4S)-3,4-bis[2-methylpropyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid
PubChem CID10818542
Molecular FormulaC42H46N2O8
Molecular Weight706.84 g/mol
Exact Mass706.33
IUPAC Name(1S,2S,3S,4S)-3,4-bis[2-methylpropyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid
SMILESCC(C)CN(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)CC(C)C
InChIInChI=1S/C42H46N2O8/c1-27(2)23-43(25-29-15-19-33(20-16-29)51-31-11-7-5-8-12-31)39(45)35-36(38(42(49)50)37(35)41(47)48)40(46)44(24-28(3)4)26-30-17-21-34(22-18-30)52-32-13-9-6-10-14-32/h5-22,27-28,35-38H,23-26H2,1-4H3,(H,47,48)(H,49,50)/t35-,36-,37-,38-/m0/s1
InChIKeyZXCUOCHXNYWBBG-ZQWQDMLBSA-N
XLogP7.59
TPSA133.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.84
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4S)-3,4-bis[2-methylpropyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid?
The IUPAC name of (1S,2S,3S,4S)-3,4-bis[2-methylpropyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid (CID 10818542) is (1S,2S,3S,4S)-3,4-bis[2-methylpropyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid.
What is the SMILES notation for (1S,2S,3S,4S)-3,4-bis[2-methylpropyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid?
The canonical SMILES for (1S,2S,3S,4S)-3,4-bis[2-methylpropyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid is CC(C)CN(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)CC(C)C.
What is the InChIKey of (1S,2S,3S,4S)-3,4-bis[2-methylpropyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid?
The InChIKey is ZXCUOCHXNYWBBG-ZQWQDMLBSA-N. The full InChI is InChI=1S/C42H46N2O8/c1-27(2)23-43(25-29-15-19-33(20-16-29)51-31-11-7-5-8-12-31)39(45)35-36(38(42(49)50)37(35)41(47)48)40(46)44(24-28(3)4)26-30-17-21-34(22-18-30)52-32-13-9-6-10-14-32/h5-22,27-28,35-38H,23-26H2,1-4H3,(H,47,48)(H,49,50)/t35-,36-,37-,38-/m0/s1.
What are the key properties of (1S,2S,3S,4S)-3,4-bis[2-methylpropyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid?
(1S,2S,3S,4S)-3,4-bis[2-methylpropyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid has a molecular weight of 706.84 g/mol, XLogP of 7.59, 16 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[2-methylpropyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid is sourced from PubChem (CID 10818542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).