(3S,5R)-4-[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]adamantane-1-carboxylic acid

C52H74N6O6S2 — CID 160574706

IUPAC(3S,5R)-4-[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]adamantane-1-carboxylic acid
SMILESCCCSc1nc(NC2[C@@H]3CC4C[C@H]2CC(C(=O)O)(C4)C3)ccc1C(=O)NC1CCCCC1.CCCSc1nc(NC2[C@@H]3CC4C[C@H]2CC(C(=O)O)(C4)C3)ccc1C(=O)NC1CCCCC1
InChIInChI=1S/2C26H37N3O3S/c2*1-2-10-33-24-20(23(30)27-19-6-4-3-5-7-19)8-9-21(29-24)28-22-17-11-16-12-18(22)15-26(13-16,14-17)25(31)32/h2*8-9,16-19,22H,2-7,10-15H2,1H3,(H,27,30)(H,28,29)(H,31,32)/t2*16?,17-,18+,22?,26?
InChIKeyRAZOFTBMPYOROY-IGMPBDKWSA-N
MW943.33 g/mol
LogP10.68
Rot. Bonds16

About (3S,5R)-4-[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]adamantane-1-carboxylic acid

(3S,5R)-4-[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]adamantane-1-carboxylic acid (PubChem CID 160574706) has the molecular formula C52H74N6O6S2 and a molecular weight of 943.33 g/mol. Its IUPAC name is (3S,5R)-4-[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name(3S,5R)-4-[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]adamantane-1-carboxylic acid
PubChem CID160574706
Molecular FormulaC52H74N6O6S2
Molecular Weight943.33 g/mol
Exact Mass942.51
IUPAC Name(3S,5R)-4-[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]adamantane-1-carboxylic acid
SMILESCCCSc1nc(NC2[C@@H]3CC4C[C@H]2CC(C(=O)O)(C4)C3)ccc1C(=O)NC1CCCCC1.CCCSc1nc(NC2[C@@H]3CC4C[C@H]2CC(C(=O)O)(C4)C3)ccc1C(=O)NC1CCCCC1
InChIInChI=1S/2C26H37N3O3S/c2*1-2-10-33-24-20(23(30)27-19-6-4-3-5-7-19)8-9-21(29-24)28-22-17-11-16-12-18(22)15-26(13-16,14-17)25(31)32/h2*8-9,16-19,22H,2-7,10-15H2,1H3,(H,27,30)(H,28,29)(H,31,32)/t2*16?,17-,18+,22?,26?
InChIKeyRAZOFTBMPYOROY-IGMPBDKWSA-N
XLogP10.68
TPSA182.64 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500943.33
LogP ≤ 510.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-4-[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]adamantane-1-carboxylic acid?
The IUPAC name of (3S,5R)-4-[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]adamantane-1-carboxylic acid (CID 160574706) is (3S,5R)-4-[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]adamantane-1-carboxylic acid.
What is the SMILES notation for (3S,5R)-4-[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]adamantane-1-carboxylic acid?
The canonical SMILES for (3S,5R)-4-[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]adamantane-1-carboxylic acid is CCCSc1nc(NC2[C@@H]3CC4C[C@H]2CC(C(=O)O)(C4)C3)ccc1C(=O)NC1CCCCC1.CCCSc1nc(NC2[C@@H]3CC4C[C@H]2CC(C(=O)O)(C4)C3)ccc1C(=O)NC1CCCCC1.
What is the InChIKey of (3S,5R)-4-[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]adamantane-1-carboxylic acid?
The InChIKey is RAZOFTBMPYOROY-IGMPBDKWSA-N. The full InChI is InChI=1S/2C26H37N3O3S/c2*1-2-10-33-24-20(23(30)27-19-6-4-3-5-7-19)8-9-21(29-24)28-22-17-11-16-12-18(22)15-26(13-16,14-17)25(31)32/h2*8-9,16-19,22H,2-7,10-15H2,1H3,(H,27,30)(H,28,29)(H,31,32)/t2*16?,17-,18+,22?,26?.
What are the key properties of (3S,5R)-4-[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]adamantane-1-carboxylic acid?
(3S,5R)-4-[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]adamantane-1-carboxylic acid has a molecular weight of 943.33 g/mol, XLogP of 10.68, 16 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-4-[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]adamantane-1-carboxylic acid is sourced from PubChem (CID 160574706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).