(1R,2R,3R,4R)-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid;pyrrolidine-2-carboxamide

C45H52N4O9 — CID 67601479

IUPAC(1R,2R,3R,4R)-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid;pyrrolidine-2-carboxamide
SMILESCCCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)[C@H]1[C@@H](C(=O)O)[C@H](C(=O)O)[C@@H]1C(=O)N(CCC)Cc1ccc(Oc2ccccc2)cc1.NC(=O)C1CCCN1
InChIInChI=1S/C40H42N2O8.C5H10N2O/c1-3-23-41(25-27-15-19-31(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(24-4-2)26-28-17-21-32(22-18-28)50-30-13-9-6-10-14-30;6-5(8)4-2-1-3-7-4/h5-22,33-36H,3-4,23-26H2,1-2H3,(H,45,46)(H,47,48);4,7H,1-3H2,(H2,6,8)/t33-,34-,35-,36-;/m1./s1
InChIKeySDFQWQVGVRWLFH-HLOFTBFBSA-N
MW792.93 g/mol
LogP6.32
Rot. Bonds17

About (1R,2R,3R,4R)-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid;pyrrolidine-2-carboxamide

(1R,2R,3R,4R)-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid;pyrrolidine-2-carboxamide (PubChem CID 67601479) has the molecular formula C45H52N4O9 and a molecular weight of 792.93 g/mol. Its IUPAC name is (1R,2R,3R,4R)-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid;pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,3R,4R)-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid;pyrrolidine-2-carboxamide
PubChem CID67601479
Molecular FormulaC45H52N4O9
Molecular Weight792.93 g/mol
Exact Mass792.37
IUPAC Name(1R,2R,3R,4R)-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid;pyrrolidine-2-carboxamide
SMILESCCCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)[C@H]1[C@@H](C(=O)O)[C@H](C(=O)O)[C@@H]1C(=O)N(CCC)Cc1ccc(Oc2ccccc2)cc1.NC(=O)C1CCCN1
InChIInChI=1S/C40H42N2O8.C5H10N2O/c1-3-23-41(25-27-15-19-31(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(24-4-2)26-28-17-21-32(22-18-28)50-30-13-9-6-10-14-30;6-5(8)4-2-1-3-7-4/h5-22,33-36H,3-4,23-26H2,1-2H3,(H,45,46)(H,47,48);4,7H,1-3H2,(H2,6,8)/t33-,34-,35-,36-;/m1./s1
InChIKeySDFQWQVGVRWLFH-HLOFTBFBSA-N
XLogP6.32
TPSA188.80 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.93
LogP ≤ 56.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 19069178
(1R,2R,3R,4R)-2-amino-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
CID 18664036
3,4-bis[(4-cyclohexyloxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 19069362
(1S,2S,3S,5S)-3,5-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclopentane-1,2-dicarboxylic acid
CID 10055456
2-(carboxymethyl)-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
CID 19069304
(1S,2R,3R,4R)-3,4-bis[[4-(3-methylphenoxy)phenyl]methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 67602166
(1R,2S,3R,4S)-2-(cyanomethyl)-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
CID 18664040
2-(2-methylpropanoyloxymethoxycarbonyl)-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
CID 19069446
(1S,2S,3S,4S)-2-(3-methylbutoxycarbonyl)-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
CID 18663968
(1S,2R,3S,4R)-2-cyano-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
CID 18664038
N-benzyl-N-propylazepane-2-carboxamide
CID 64564177
(1R,2R,3R,4R)-3,4-bis[2-methylsulfanylethyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 18663890

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4R)-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid;pyrrolidine-2-carboxamide?
The IUPAC name of (1R,2R,3R,4R)-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid;pyrrolidine-2-carboxamide (CID 67601479) is (1R,2R,3R,4R)-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid;pyrrolidine-2-carboxamide.
What is the SMILES notation for (1R,2R,3R,4R)-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid;pyrrolidine-2-carboxamide?
The canonical SMILES for (1R,2R,3R,4R)-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid;pyrrolidine-2-carboxamide is CCCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)[C@H]1[C@@H](C(=O)O)[C@H](C(=O)O)[C@@H]1C(=O)N(CCC)Cc1ccc(Oc2ccccc2)cc1.NC(=O)C1CCCN1.
What is the InChIKey of (1R,2R,3R,4R)-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid;pyrrolidine-2-carboxamide?
The InChIKey is SDFQWQVGVRWLFH-HLOFTBFBSA-N. The full InChI is InChI=1S/C40H42N2O8.C5H10N2O/c1-3-23-41(25-27-15-19-31(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(24-4-2)26-28-17-21-32(22-18-28)50-30-13-9-6-10-14-30;6-5(8)4-2-1-3-7-4/h5-22,33-36H,3-4,23-26H2,1-2H3,(H,45,46)(H,47,48);4,7H,1-3H2,(H2,6,8)/t33-,34-,35-,36-;/m1./s1.
What are the key properties of (1R,2R,3R,4R)-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid;pyrrolidine-2-carboxamide?
(1R,2R,3R,4R)-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid;pyrrolidine-2-carboxamide has a molecular weight of 792.93 g/mol, XLogP of 6.32, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4R)-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid;pyrrolidine-2-carboxamide is sourced from PubChem (CID 67601479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).