5-tert-butylthiophene-2-carboxamide;(2R)-2-[3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoylamino]propanoic acid

C39H48N4O4S — CID 145098907

IUPAC5-tert-butylthiophene-2-carboxamide;(2R)-2-[3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoylamino]propanoic acid
SMILESCC(C)(C)c1ccc(C(N)=O)s1.CCC1CCC(c2ccc(-c3cnc(-c4ccc(CCC(=O)N[C@H](C)C(=O)O)cc4)nc3)cc2)CC1
InChIInChI=1S/C30H35N3O3.C9H13NOS/c1-3-21-4-9-23(10-5-21)24-13-15-25(16-14-24)27-18-31-29(32-19-27)26-11-6-22(7-12-26)8-17-28(34)33-20(2)30(35)36;1-9(2,3)7-5-4-6(12-7)8(10)11/h6-7,11-16,18-21,23H,3-5,8-10,17H2,1-2H3,(H,33,34)(H,35,36);4-5H,1-3H3,(H2,10,11)/t20-,21?,23?;/m1./s1
InChIKeyAOBNERXUDAJWLY-LTLBKSJRSA-N
MW668.90 g/mol
LogP8.16
Rot. Bonds10

About 5-tert-butylthiophene-2-carboxamide;(2R)-2-[3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoylamino]propanoic acid

5-tert-butylthiophene-2-carboxamide;(2R)-2-[3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoylamino]propanoic acid (PubChem CID 145098907) has the molecular formula C39H48N4O4S and a molecular weight of 668.90 g/mol. Its IUPAC name is 5-tert-butylthiophene-2-carboxamide;(2R)-2-[3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoylamino]propanoic acid.

Molecular Properties

Compound Name5-tert-butylthiophene-2-carboxamide;(2R)-2-[3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoylamino]propanoic acid
PubChem CID145098907
Molecular FormulaC39H48N4O4S
Molecular Weight668.90 g/mol
Exact Mass668.34
IUPAC Name5-tert-butylthiophene-2-carboxamide;(2R)-2-[3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoylamino]propanoic acid
SMILESCC(C)(C)c1ccc(C(N)=O)s1.CCC1CCC(c2ccc(-c3cnc(-c4ccc(CCC(=O)N[C@H](C)C(=O)O)cc4)nc3)cc2)CC1
InChIInChI=1S/C30H35N3O3.C9H13NOS/c1-3-21-4-9-23(10-5-21)24-13-15-25(16-14-24)27-18-31-29(32-19-27)26-11-6-22(7-12-26)8-17-28(34)33-20(2)30(35)36;1-9(2,3)7-5-4-6(12-7)8(10)11/h6-7,11-16,18-21,23H,3-5,8-10,17H2,1-2H3,(H,33,34)(H,35,36);4-5H,1-3H3,(H2,10,11)/t20-,21?,23?;/m1./s1
InChIKeyAOBNERXUDAJWLY-LTLBKSJRSA-N
XLogP8.16
TPSA135.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.90
LogP ≤ 58.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butylthiophene-2-carboxamide;(2R)-2-[3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoylamino]propanoic acid?
The IUPAC name of 5-tert-butylthiophene-2-carboxamide;(2R)-2-[3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoylamino]propanoic acid (CID 145098907) is 5-tert-butylthiophene-2-carboxamide;(2R)-2-[3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoylamino]propanoic acid.
What is the SMILES notation for 5-tert-butylthiophene-2-carboxamide;(2R)-2-[3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoylamino]propanoic acid?
The canonical SMILES for 5-tert-butylthiophene-2-carboxamide;(2R)-2-[3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoylamino]propanoic acid is CC(C)(C)c1ccc(C(N)=O)s1.CCC1CCC(c2ccc(-c3cnc(-c4ccc(CCC(=O)N[C@H](C)C(=O)O)cc4)nc3)cc2)CC1.
What is the InChIKey of 5-tert-butylthiophene-2-carboxamide;(2R)-2-[3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoylamino]propanoic acid?
The InChIKey is AOBNERXUDAJWLY-LTLBKSJRSA-N. The full InChI is InChI=1S/C30H35N3O3.C9H13NOS/c1-3-21-4-9-23(10-5-21)24-13-15-25(16-14-24)27-18-31-29(32-19-27)26-11-6-22(7-12-26)8-17-28(34)33-20(2)30(35)36;1-9(2,3)7-5-4-6(12-7)8(10)11/h6-7,11-16,18-21,23H,3-5,8-10,17H2,1-2H3,(H,33,34)(H,35,36);4-5H,1-3H3,(H2,10,11)/t20-,21?,23?;/m1./s1.
What are the key properties of 5-tert-butylthiophene-2-carboxamide;(2R)-2-[3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoylamino]propanoic acid?
5-tert-butylthiophene-2-carboxamide;(2R)-2-[3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoylamino]propanoic acid has a molecular weight of 668.90 g/mol, XLogP of 8.16, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butylthiophene-2-carboxamide;(2R)-2-[3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoylamino]propanoic acid is sourced from PubChem (CID 145098907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).