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

C42H46N2O8 — CID 10699948

IUPAC(1S,2S,3S,4S)-3,4-bis[butyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid
SMILESCCCCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)[C@@H]1[C@H](C(=O)O)[C@@H](C(=O)O)[C@H]1C(=O)N(CCCC)Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C42H46N2O8/c1-3-5-25-43(27-29-17-21-33(22-18-29)51-31-13-9-7-10-14-31)39(45)35-36(38(42(49)50)37(35)41(47)48)40(46)44(26-6-4-2)28-30-19-23-34(24-20-30)52-32-15-11-8-12-16-32/h7-24,35-38H,3-6,25-28H2,1-2H3,(H,47,48)(H,49,50)/t35-,36-,37-,38-/m0/s1
InChIKeyGNPHAOQLHRZODS-ZQWQDMLBSA-N
MW706.84 g/mol
LogP7.88
Rot. Bonds18

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

(1S,2S,3S,4S)-3,4-bis[butyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid (PubChem CID 10699948) 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[butyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(1S,2S,3S,4S)-3,4-bis[butyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid
PubChem CID10699948
Molecular FormulaC42H46N2O8
Molecular Weight706.84 g/mol
Exact Mass706.33
IUPAC Name(1S,2S,3S,4S)-3,4-bis[butyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid
SMILESCCCCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)[C@@H]1[C@H](C(=O)O)[C@@H](C(=O)O)[C@H]1C(=O)N(CCCC)Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C42H46N2O8/c1-3-5-25-43(27-29-17-21-33(22-18-29)51-31-13-9-7-10-14-31)39(45)35-36(38(42(49)50)37(35)41(47)48)40(46)44(26-6-4-2)28-30-19-23-34(24-20-30)52-32-15-11-8-12-16-32/h7-24,35-38H,3-6,25-28H2,1-2H3,(H,47,48)(H,49,50)/t35-,36-,37-,38-/m0/s1
InChIKeyGNPHAOQLHRZODS-ZQWQDMLBSA-N
XLogP7.88
TPSA133.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.84
LogP ≤ 57.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

A-87049
CID 9810076
(1S,2S,3S,4S)-3,4-bis[(2-methylpropyl)[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 10818542
(1S,2S,3S,5R)-1-(carboxymethyl)-3,5-bis({[(4-phenoxyphenyl)methyl](propyl)carbamoyl})cyclopentane-1,2-dicarboxylic acid
CID 44382842
(1S,2S,3S,5S)-3,5-Bis-[(4-phenoxy-benzyl)-propyl-carbamoyl]-cyclopentane-1,2-dicarboxylic acid
CID 10055456
(1S,2S,3S,4S)-3,4-Bis-[isopropyl-(4-phenoxy-benzyl)-carbamoyl]-cyclobutane-1,2-dicarboxylic acid
CID 10508723
(1S,2S,3S,4S)-3,4-Bis-[ethyl-(4-phenoxy-benzyl)-carbamoyl]-cyclobutane-1,2-dicarboxylic acid
CID 10699430
(1S,2S,3S,4S)-3,4-Bis-[pentyl-(4-phenoxy-benzyl)-carbamoyl]-cyclobutane-1,2-dicarboxylic acid
CID 10818751
(1S,2S,3S,5R)-3,5-Bis-[(4-phenoxy-benzyl)-propyl-carbamoyl]-cyclopentane-1,2-dicarboxylic acid
CID 44382740
(1S,2S,3S,4S)-3,4-Bis-[methyl-(3-phenoxy-benzyl)-carbamoyl]-cyclobutane-1,2-dicarboxylic acid
CID 10651548
(1S,2S,3S,4S)-3,4-Bis-[methyl-(4-phenoxy-benzyl)-carbamoyl]-cyclobutane-1,2-dicarboxylic acid
CID 10793959
(1S,2S,3S,4S)-3,4-Bis-[(4-benzyloxy-benzyl)-methyl-carbamoyl]-cyclobutane-1,2-dicarboxylic acid
CID 11802380
(1S,2S,3S,4S)-3,4-Bis-{[4-(4-fluoro-phenoxy)-benzyl]-methyl-carbamoyl}-cyclobutane-1,2-dicarboxylic acid
CID 11802467

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4S)-3,4-bis[butyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid?
The IUPAC name of (1S,2S,3S,4S)-3,4-bis[butyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid (CID 10699948) is (1S,2S,3S,4S)-3,4-bis[butyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid.
What is the SMILES notation for (1S,2S,3S,4S)-3,4-bis[butyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid?
The canonical SMILES for (1S,2S,3S,4S)-3,4-bis[butyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid is CCCCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)[C@@H]1[C@H](C(=O)O)[C@@H](C(=O)O)[C@H]1C(=O)N(CCCC)Cc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of (1S,2S,3S,4S)-3,4-bis[butyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid?
The InChIKey is GNPHAOQLHRZODS-ZQWQDMLBSA-N. The full InChI is InChI=1S/C42H46N2O8/c1-3-5-25-43(27-29-17-21-33(22-18-29)51-31-13-9-7-10-14-31)39(45)35-36(38(42(49)50)37(35)41(47)48)40(46)44(26-6-4-2)28-30-19-23-34(24-20-30)52-32-15-11-8-12-16-32/h7-24,35-38H,3-6,25-28H2,1-2H3,(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[butyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid?
(1S,2S,3S,4S)-3,4-bis[butyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid has a molecular weight of 706.84 g/mol, XLogP of 7.88, 18 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[butyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid is sourced from PubChem (CID 10699948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).