(2S,4R)-1-(2-adamantyl)-N-(1-benzothiophen-2-ylmethyl)-N-methyl-4-pyrimidin-2-ylsulfanylpyrrolidine-2-carboxamide

C29H34N4OS2 — CID 26275693

IUPAC(2S,4R)-1-(2-adamantyl)-N-(1-benzothiophen-2-ylmethyl)-N-methyl-4-pyrimidin-2-ylsulfanylpyrrolidine-2-carboxamide
SMILESCN(Cc1cc2ccccc2s1)C(=O)[C@@H]1C[C@@H](Sc2ncccn2)CN1C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C29H34N4OS2/c1-32(16-23-14-20-5-2-3-6-26(20)35-23)28(34)25-15-24(36-29-30-7-4-8-31-29)17-33(25)27-21-10-18-9-19(12-21)13-22(27)11-18/h2-8,14,18-19,21-22,24-25,27H,9-13,15-17H2,1H3/t18?,19?,21?,22?,24-,25+,27?/m1/s1
InChIKeyDCESEFPOBRFPIP-CCACEFRTSA-N
MW518.75 g/mol
LogP5.71
Rot. Bonds6

About (2S,4R)-1-(2-adamantyl)-N-(1-benzothiophen-2-ylmethyl)-N-methyl-4-pyrimidin-2-ylsulfanylpyrrolidine-2-carboxamide

(2S,4R)-1-(2-adamantyl)-N-(1-benzothiophen-2-ylmethyl)-N-methyl-4-pyrimidin-2-ylsulfanylpyrrolidine-2-carboxamide (PubChem CID 26275693) has the molecular formula C29H34N4OS2 and a molecular weight of 518.75 g/mol. Its IUPAC name is (2S,4R)-1-(2-adamantyl)-N-(1-benzothiophen-2-ylmethyl)-N-methyl-4-pyrimidin-2-ylsulfanylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-(2-adamantyl)-N-(1-benzothiophen-2-ylmethyl)-N-methyl-4-pyrimidin-2-ylsulfanylpyrrolidine-2-carboxamide
PubChem CID26275693
Molecular FormulaC29H34N4OS2
Molecular Weight518.75 g/mol
Exact Mass518.22
IUPAC Name(2S,4R)-1-(2-adamantyl)-N-(1-benzothiophen-2-ylmethyl)-N-methyl-4-pyrimidin-2-ylsulfanylpyrrolidine-2-carboxamide
SMILESCN(Cc1cc2ccccc2s1)C(=O)[C@@H]1C[C@@H](Sc2ncccn2)CN1C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C29H34N4OS2/c1-32(16-23-14-20-5-2-3-6-26(20)35-23)28(34)25-15-24(36-29-30-7-4-8-31-29)17-33(25)27-21-10-18-9-19(12-21)13-22(27)11-18/h2-8,14,18-19,21-22,24-25,27H,9-13,15-17H2,1H3/t18?,19?,21?,22?,24-,25+,27?/m1/s1
InChIKeyDCESEFPOBRFPIP-CCACEFRTSA-N
XLogP5.71
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.75
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(2-adamantyl)-N-(1-benzothiophen-2-ylmethyl)-N-methyl-4-pyrimidin-2-ylsulfanylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-(2-adamantyl)-N-(1-benzothiophen-2-ylmethyl)-N-methyl-4-pyrimidin-2-ylsulfanylpyrrolidine-2-carboxamide (CID 26275693) is (2S,4R)-1-(2-adamantyl)-N-(1-benzothiophen-2-ylmethyl)-N-methyl-4-pyrimidin-2-ylsulfanylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-(2-adamantyl)-N-(1-benzothiophen-2-ylmethyl)-N-methyl-4-pyrimidin-2-ylsulfanylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-(2-adamantyl)-N-(1-benzothiophen-2-ylmethyl)-N-methyl-4-pyrimidin-2-ylsulfanylpyrrolidine-2-carboxamide is CN(Cc1cc2ccccc2s1)C(=O)[C@@H]1C[C@@H](Sc2ncccn2)CN1C1C2CC3CC(C2)CC1C3.
What is the InChIKey of (2S,4R)-1-(2-adamantyl)-N-(1-benzothiophen-2-ylmethyl)-N-methyl-4-pyrimidin-2-ylsulfanylpyrrolidine-2-carboxamide?
The InChIKey is DCESEFPOBRFPIP-CCACEFRTSA-N. The full InChI is InChI=1S/C29H34N4OS2/c1-32(16-23-14-20-5-2-3-6-26(20)35-23)28(34)25-15-24(36-29-30-7-4-8-31-29)17-33(25)27-21-10-18-9-19(12-21)13-22(27)11-18/h2-8,14,18-19,21-22,24-25,27H,9-13,15-17H2,1H3/t18?,19?,21?,22?,24-,25+,27?/m1/s1.
What are the key properties of (2S,4R)-1-(2-adamantyl)-N-(1-benzothiophen-2-ylmethyl)-N-methyl-4-pyrimidin-2-ylsulfanylpyrrolidine-2-carboxamide?
(2S,4R)-1-(2-adamantyl)-N-(1-benzothiophen-2-ylmethyl)-N-methyl-4-pyrimidin-2-ylsulfanylpyrrolidine-2-carboxamide has a molecular weight of 518.75 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(2-adamantyl)-N-(1-benzothiophen-2-ylmethyl)-N-methyl-4-pyrimidin-2-ylsulfanylpyrrolidine-2-carboxamide is sourced from PubChem (CID 26275693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).