(1S,5R)-3-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

C25H33N3O4S — CID 59830789

IUPAC(1S,5R)-3-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCCCSc1nc(N2C[C@@H]3C(C(=O)O)[C@@H]3C2)ccc1C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C25H33N3O4S/c1-2-5-33-23-16(3-4-19(26-23)28-11-17-18(12-28)20(17)24(30)31)22(29)27-21-14-6-13-7-15(21)10-25(32,8-13)9-14/h3-4,13-15,17-18,20-21,32H,2,5-12H2,1H3,(H,27,29)(H,30,31)/t13?,14?,15?,17-,18+,20?,21?,25?
InChIKeyNPIZLRSZUWIRLF-JPXNAFKKSA-N
MW471.62 g/mol
LogP3.02
Rot. Bonds7

About (1S,5R)-3-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

(1S,5R)-3-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 59830789) has the molecular formula C25H33N3O4S and a molecular weight of 471.62 g/mol. Its IUPAC name is (1S,5R)-3-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name(1S,5R)-3-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID59830789
Molecular FormulaC25H33N3O4S
Molecular Weight471.62 g/mol
Exact Mass471.22
IUPAC Name(1S,5R)-3-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCCCSc1nc(N2C[C@@H]3C(C(=O)O)[C@@H]3C2)ccc1C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C25H33N3O4S/c1-2-5-33-23-16(3-4-19(26-23)28-11-17-18(12-28)20(17)24(30)31)22(29)27-21-14-6-13-7-15(21)10-25(32,8-13)9-14/h3-4,13-15,17-18,20-21,32H,2,5-12H2,1H3,(H,27,29)(H,30,31)/t13?,14?,15?,17-,18+,20?,21?,25?
InChIKeyNPIZLRSZUWIRLF-JPXNAFKKSA-N
XLogP3.02
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.62
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of (1S,5R)-3-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (CID 59830789) is (1S,5R)-3-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for (1S,5R)-3-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for (1S,5R)-3-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is CCCSc1nc(N2C[C@@H]3C(C(=O)O)[C@@H]3C2)ccc1C(=O)NC1C2CC3CC1CC(O)(C3)C2.
What is the InChIKey of (1S,5R)-3-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is NPIZLRSZUWIRLF-JPXNAFKKSA-N. The full InChI is InChI=1S/C25H33N3O4S/c1-2-5-33-23-16(3-4-19(26-23)28-11-17-18(12-28)20(17)24(30)31)22(29)27-21-14-6-13-7-15(21)10-25(32,8-13)9-14/h3-4,13-15,17-18,20-21,32H,2,5-12H2,1H3,(H,27,29)(H,30,31)/t13?,14?,15?,17-,18+,20?,21?,25?.
What are the key properties of (1S,5R)-3-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
(1S,5R)-3-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 471.62 g/mol, XLogP of 3.02, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 59830789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).