(2S,4S)-4-[3-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]phenoxy]-1-[1-(2-methylpropanoyloxy)ethoxycarbonyl]pyrrolidine-2-carboxylic acid

C33H44N2O7 — CID 154928743

IUPAC(2S,4S)-4-[3-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]phenoxy]-1-[1-(2-methylpropanoyloxy)ethoxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(OC(=O)C(C)C)OC(=O)N1C[C@@H](Oc2cccc(CC3CCC(c4ccccc4)(N(C)C)CC3)c2)C[C@H]1C(=O)O
InChIInChI=1S/C33H44N2O7/c1-22(2)31(38)40-23(3)41-32(39)35-21-28(20-29(35)30(36)37)42-27-13-9-10-25(19-27)18-24-14-16-33(17-15-24,34(4)5)26-11-7-6-8-12-26/h6-13,19,22-24,28-29H,14-18,20-21H2,1-5H3,(H,36,37)/t23?,24?,28-,29-,33?/m0/s1
InChIKeyMQSJURQCVKNFBP-DPJLQALISA-N
MW580.72 g/mol
LogP5.46
Rot. Bonds10

About (2S,4S)-4-[3-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]phenoxy]-1-[1-(2-methylpropanoyloxy)ethoxycarbonyl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-[3-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]phenoxy]-1-[1-(2-methylpropanoyloxy)ethoxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 154928743) has the molecular formula C33H44N2O7 and a molecular weight of 580.72 g/mol. Its IUPAC name is (2S,4S)-4-[3-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]phenoxy]-1-[1-(2-methylpropanoyloxy)ethoxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-[3-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]phenoxy]-1-[1-(2-methylpropanoyloxy)ethoxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID154928743
Molecular FormulaC33H44N2O7
Molecular Weight580.72 g/mol
Exact Mass580.31
IUPAC Name(2S,4S)-4-[3-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]phenoxy]-1-[1-(2-methylpropanoyloxy)ethoxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(OC(=O)C(C)C)OC(=O)N1C[C@@H](Oc2cccc(CC3CCC(c4ccccc4)(N(C)C)CC3)c2)C[C@H]1C(=O)O
InChIInChI=1S/C33H44N2O7/c1-22(2)31(38)40-23(3)41-32(39)35-21-28(20-29(35)30(36)37)42-27-13-9-10-25(19-27)18-24-14-16-33(17-15-24,34(4)5)26-11-7-6-8-12-26/h6-13,19,22-24,28-29H,14-18,20-21H2,1-5H3,(H,36,37)/t23?,24?,28-,29-,33?/m0/s1
InChIKeyMQSJURQCVKNFBP-DPJLQALISA-N
XLogP5.46
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.72
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S,4S)-4-[5-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-2,4-difluorophenoxy]pyrrolidine-1,2-dicarboxylic acid
CID 154928721
(2S,4S)-4-(3-chlorophenoxy)-1-[(1R)-2-methyl-1-propanoyloxypropoxy]carbonylpyrrolidine-2-carboxylic acid
CID 67171916
(2S,4S)-4-[(2,5-difluorophenyl)methyl]-1-[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylpyrrolidine-2-carboxylic acid
CID 67172498
(2S,4S)-4-[(2,5-difluorophenyl)methyl]-1-[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylpyrrolidine-2-carboxylic acid
CID 67171655
CID 67354929
CID 67354929
(2S,4S)-4-[3-(diethylamino)phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 56831425
(2S,4S)-1-[(1R)-1-acetyloxyethoxy]carbonyl-4-[(2,3-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 67173021
(2S,4S)-4-(3-iodophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 26192613
4-(3-acetamidophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 53411413
(2S,4R)-4-(3-ethoxycarbonylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 98007063
(2S,4S)-4-[(2,3-difluorophenyl)methyl]-1-[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylpyrrolidine-2-carboxylic acid
CID 67172084
(2S,4S)-1-[(1S)-1-acetyloxyethoxy]carbonyl-4-[(2,5-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 67172946

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[3-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]phenoxy]-1-[1-(2-methylpropanoyloxy)ethoxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-[3-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]phenoxy]-1-[1-(2-methylpropanoyloxy)ethoxycarbonyl]pyrrolidine-2-carboxylic acid (CID 154928743) is (2S,4S)-4-[3-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]phenoxy]-1-[1-(2-methylpropanoyloxy)ethoxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-[3-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]phenoxy]-1-[1-(2-methylpropanoyloxy)ethoxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-[3-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]phenoxy]-1-[1-(2-methylpropanoyloxy)ethoxycarbonyl]pyrrolidine-2-carboxylic acid is CC(OC(=O)C(C)C)OC(=O)N1C[C@@H](Oc2cccc(CC3CCC(c4ccccc4)(N(C)C)CC3)c2)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-4-[3-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]phenoxy]-1-[1-(2-methylpropanoyloxy)ethoxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is MQSJURQCVKNFBP-DPJLQALISA-N. The full InChI is InChI=1S/C33H44N2O7/c1-22(2)31(38)40-23(3)41-32(39)35-21-28(20-29(35)30(36)37)42-27-13-9-10-25(19-27)18-24-14-16-33(17-15-24,34(4)5)26-11-7-6-8-12-26/h6-13,19,22-24,28-29H,14-18,20-21H2,1-5H3,(H,36,37)/t23?,24?,28-,29-,33?/m0/s1.
What are the key properties of (2S,4S)-4-[3-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]phenoxy]-1-[1-(2-methylpropanoyloxy)ethoxycarbonyl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-[3-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]phenoxy]-1-[1-(2-methylpropanoyloxy)ethoxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 580.72 g/mol, XLogP of 5.46, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[3-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]phenoxy]-1-[1-(2-methylpropanoyloxy)ethoxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 154928743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).