(1S,5R)-3-[5-(2-adamantylcarbamoyl)-6-methylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

C23H29N3O3S — CID 42605701

IUPAC(1S,5R)-3-[5-(2-adamantylcarbamoyl)-6-methylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCSc1nc(N2C[C@@H]3C(C(=O)O)[C@@H]3C2)ccc1C(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C23H29N3O3S/c1-30-22-15(2-3-18(24-22)26-9-16-17(10-26)19(16)23(28)29)21(27)25-20-13-5-11-4-12(7-13)8-14(20)6-11/h2-3,11-14,16-17,19-20H,4-10H2,1H3,(H,25,27)(H,28,29)/t11?,12?,13?,14?,16-,17+,19?,20?
InChIKeyRHGZHDAGSCMDIV-BEFUCWBWSA-N
MW427.57 g/mol
LogP3.12
Rot. Bonds5

About (1S,5R)-3-[5-(2-adamantylcarbamoyl)-6-methylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

(1S,5R)-3-[5-(2-adamantylcarbamoyl)-6-methylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 42605701) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is (1S,5R)-3-[5-(2-adamantylcarbamoyl)-6-methylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name(1S,5R)-3-[5-(2-adamantylcarbamoyl)-6-methylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID42605701
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC Name(1S,5R)-3-[5-(2-adamantylcarbamoyl)-6-methylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCSc1nc(N2C[C@@H]3C(C(=O)O)[C@@H]3C2)ccc1C(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C23H29N3O3S/c1-30-22-15(2-3-18(24-22)26-9-16-17(10-26)19(16)23(28)29)21(27)25-20-13-5-11-4-12(7-13)8-14(20)6-11/h2-3,11-14,16-17,19-20H,4-10H2,1H3,(H,25,27)(H,28,29)/t11?,12?,13?,14?,16-,17+,19?,20?
InChIKeyRHGZHDAGSCMDIV-BEFUCWBWSA-N
XLogP3.12
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[5-(2-adamantylcarbamoyl)-6-methylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of (1S,5R)-3-[5-(2-adamantylcarbamoyl)-6-methylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (CID 42605701) is (1S,5R)-3-[5-(2-adamantylcarbamoyl)-6-methylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for (1S,5R)-3-[5-(2-adamantylcarbamoyl)-6-methylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for (1S,5R)-3-[5-(2-adamantylcarbamoyl)-6-methylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is CSc1nc(N2C[C@@H]3C(C(=O)O)[C@@H]3C2)ccc1C(=O)NC1C2CC3CC(C2)CC1C3.
What is the InChIKey of (1S,5R)-3-[5-(2-adamantylcarbamoyl)-6-methylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is RHGZHDAGSCMDIV-BEFUCWBWSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-30-22-15(2-3-18(24-22)26-9-16-17(10-26)19(16)23(28)29)21(27)25-20-13-5-11-4-12(7-13)8-14(20)6-11/h2-3,11-14,16-17,19-20H,4-10H2,1H3,(H,25,27)(H,28,29)/t11?,12?,13?,14?,16-,17+,19?,20?.
What are the key properties of (1S,5R)-3-[5-(2-adamantylcarbamoyl)-6-methylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
(1S,5R)-3-[5-(2-adamantylcarbamoyl)-6-methylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 427.57 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[5-(2-adamantylcarbamoyl)-6-methylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 42605701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).