(2R)-2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(1-adamantylcarbamoyl)propanamide

C23H28N4O3S — CID 39806627

IUPAC(2R)-2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(1-adamantylcarbamoyl)propanamide
SMILESCC(=O)c1cc(C#N)c(S[C@H](C)C(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)nc1C
InChIInChI=1S/C23H28N4O3S/c1-12-19(13(2)28)7-18(11-24)21(25-12)31-14(3)20(29)26-22(30)27-23-8-15-4-16(9-23)6-17(5-15)10-23/h7,14-17H,4-6,8-10H2,1-3H3,(H2,26,27,29,30)/t14-,15?,16?,17?,23?/m1/s1
InChIKeyLNKVVRRTPUKCNG-KWJFTMPMSA-N
MW440.57 g/mol
LogP3.74
Rot. Bonds5

About (2R)-2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(1-adamantylcarbamoyl)propanamide

(2R)-2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(1-adamantylcarbamoyl)propanamide (PubChem CID 39806627) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is (2R)-2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(1-adamantylcarbamoyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(1-adamantylcarbamoyl)propanamide
PubChem CID39806627
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC Name(2R)-2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(1-adamantylcarbamoyl)propanamide
SMILESCC(=O)c1cc(C#N)c(S[C@H](C)C(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)nc1C
InChIInChI=1S/C23H28N4O3S/c1-12-19(13(2)28)7-18(11-24)21(25-12)31-14(3)20(29)26-22(30)27-23-8-15-4-16(9-23)6-17(5-15)10-23/h7,14-17H,4-6,8-10H2,1-3H3,(H2,26,27,29,30)/t14-,15?,16?,17?,23?/m1/s1
InChIKeyLNKVVRRTPUKCNG-KWJFTMPMSA-N
XLogP3.74
TPSA111.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(1-adamantylcarbamoyl)propanamide?
The IUPAC name of (2R)-2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(1-adamantylcarbamoyl)propanamide (CID 39806627) is (2R)-2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(1-adamantylcarbamoyl)propanamide.
What is the SMILES notation for (2R)-2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(1-adamantylcarbamoyl)propanamide?
The canonical SMILES for (2R)-2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(1-adamantylcarbamoyl)propanamide is CC(=O)c1cc(C#N)c(S[C@H](C)C(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)nc1C.
What is the InChIKey of (2R)-2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(1-adamantylcarbamoyl)propanamide?
The InChIKey is LNKVVRRTPUKCNG-KWJFTMPMSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-12-19(13(2)28)7-18(11-24)21(25-12)31-14(3)20(29)26-22(30)27-23-8-15-4-16(9-23)6-17(5-15)10-23/h7,14-17H,4-6,8-10H2,1-3H3,(H2,26,27,29,30)/t14-,15?,16?,17?,23?/m1/s1.
What are the key properties of (2R)-2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(1-adamantylcarbamoyl)propanamide?
(2R)-2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(1-adamantylcarbamoyl)propanamide has a molecular weight of 440.57 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(1-adamantylcarbamoyl)propanamide is sourced from PubChem (CID 39806627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).