(2R)-2-tert-butyl-2-[[3-[4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-methoxycarbonylthiophen-2-yl]benzimidazol-5-yl]oxymethyl]morpholine-4-carboxylic acid

C31H34ClN3O7S — CID 69120940

IUPAC(2R)-2-tert-butyl-2-[[3-[4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-methoxycarbonylthiophen-2-yl]benzimidazol-5-yl]oxymethyl]morpholine-4-carboxylic acid
SMILESCOC(=O)c1sc(-n2cnc3ccc(OC[C@@]4(C(C)(C)C)CN(C(=O)O)CCO4)cc32)cc1O[C@H](C)c1ccccc1Cl
InChIInChI=1S/C31H34ClN3O7S/c1-19(21-8-6-7-9-22(21)32)42-25-15-26(43-27(25)28(36)39-5)35-18-33-23-11-10-20(14-24(23)35)40-17-31(30(2,3)4)16-34(29(37)38)12-13-41-31/h6-11,14-15,18-19H,12-13,16-17H2,1-5H3,(H,37,38)/t19-,31-/m1/s1
InChIKeyQXTHBOXKAWEHDF-FZYZMVIOSA-N
MW628.15 g/mol
LogP6.84
Rot. Bonds8

About (2R)-2-tert-butyl-2-[[3-[4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-methoxycarbonylthiophen-2-yl]benzimidazol-5-yl]oxymethyl]morpholine-4-carboxylic acid

(2R)-2-tert-butyl-2-[[3-[4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-methoxycarbonylthiophen-2-yl]benzimidazol-5-yl]oxymethyl]morpholine-4-carboxylic acid (PubChem CID 69120940) has the molecular formula C31H34ClN3O7S and a molecular weight of 628.15 g/mol. Its IUPAC name is (2R)-2-tert-butyl-2-[[3-[4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-methoxycarbonylthiophen-2-yl]benzimidazol-5-yl]oxymethyl]morpholine-4-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-tert-butyl-2-[[3-[4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-methoxycarbonylthiophen-2-yl]benzimidazol-5-yl]oxymethyl]morpholine-4-carboxylic acid
PubChem CID69120940
Molecular FormulaC31H34ClN3O7S
Molecular Weight628.15 g/mol
Exact Mass627.18
IUPAC Name(2R)-2-tert-butyl-2-[[3-[4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-methoxycarbonylthiophen-2-yl]benzimidazol-5-yl]oxymethyl]morpholine-4-carboxylic acid
SMILESCOC(=O)c1sc(-n2cnc3ccc(OC[C@@]4(C(C)(C)C)CN(C(=O)O)CCO4)cc32)cc1O[C@H](C)c1ccccc1Cl
InChIInChI=1S/C31H34ClN3O7S/c1-19(21-8-6-7-9-22(21)32)42-25-15-26(43-27(25)28(36)39-5)35-18-33-23-11-10-20(14-24(23)35)40-17-31(30(2,3)4)16-34(29(37)38)12-13-41-31/h6-11,14-15,18-19H,12-13,16-17H2,1-5H3,(H,37,38)/t19-,31-/m1/s1
InChIKeyQXTHBOXKAWEHDF-FZYZMVIOSA-N
XLogP6.84
TPSA112.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.15
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-tert-butyl-2-[[3-[4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-methoxycarbonylthiophen-2-yl]benzimidazol-5-yl]oxymethyl]morpholine-4-carboxylic acid?
The IUPAC name of (2R)-2-tert-butyl-2-[[3-[4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-methoxycarbonylthiophen-2-yl]benzimidazol-5-yl]oxymethyl]morpholine-4-carboxylic acid (CID 69120940) is (2R)-2-tert-butyl-2-[[3-[4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-methoxycarbonylthiophen-2-yl]benzimidazol-5-yl]oxymethyl]morpholine-4-carboxylic acid.
What is the SMILES notation for (2R)-2-tert-butyl-2-[[3-[4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-methoxycarbonylthiophen-2-yl]benzimidazol-5-yl]oxymethyl]morpholine-4-carboxylic acid?
The canonical SMILES for (2R)-2-tert-butyl-2-[[3-[4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-methoxycarbonylthiophen-2-yl]benzimidazol-5-yl]oxymethyl]morpholine-4-carboxylic acid is COC(=O)c1sc(-n2cnc3ccc(OC[C@@]4(C(C)(C)C)CN(C(=O)O)CCO4)cc32)cc1O[C@H](C)c1ccccc1Cl.
What is the InChIKey of (2R)-2-tert-butyl-2-[[3-[4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-methoxycarbonylthiophen-2-yl]benzimidazol-5-yl]oxymethyl]morpholine-4-carboxylic acid?
The InChIKey is QXTHBOXKAWEHDF-FZYZMVIOSA-N. The full InChI is InChI=1S/C31H34ClN3O7S/c1-19(21-8-6-7-9-22(21)32)42-25-15-26(43-27(25)28(36)39-5)35-18-33-23-11-10-20(14-24(23)35)40-17-31(30(2,3)4)16-34(29(37)38)12-13-41-31/h6-11,14-15,18-19H,12-13,16-17H2,1-5H3,(H,37,38)/t19-,31-/m1/s1.
What are the key properties of (2R)-2-tert-butyl-2-[[3-[4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-methoxycarbonylthiophen-2-yl]benzimidazol-5-yl]oxymethyl]morpholine-4-carboxylic acid?
(2R)-2-tert-butyl-2-[[3-[4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-methoxycarbonylthiophen-2-yl]benzimidazol-5-yl]oxymethyl]morpholine-4-carboxylic acid has a molecular weight of 628.15 g/mol, XLogP of 6.84, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-tert-butyl-2-[[3-[4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-methoxycarbonylthiophen-2-yl]benzimidazol-5-yl]oxymethyl]morpholine-4-carboxylic acid is sourced from PubChem (CID 69120940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).