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

C27H35N3O4S — CID 59830700

IUPAC(1R,5S)-3-[6-cyclopentylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESO=C(NC1C2CC3CC1CC(O)(C3)C2)c1ccc(N2C[C@@H]3C(C(=O)O)[C@@H]3C2)nc1SC1CCCC1
InChIInChI=1S/C27H35N3O4S/c31-24(29-23-15-7-14-8-16(23)11-27(34,9-14)10-15)18-5-6-21(28-25(18)35-17-3-1-2-4-17)30-12-19-20(13-30)22(19)26(32)33/h5-6,14-17,19-20,22-23,34H,1-4,7-13H2,(H,29,31)(H,32,33)/t14?,15?,16?,19-,20+,22?,23?,27?
InChIKeyWFVRDZOGZFDPMV-JWNZRIEOSA-N
MW497.66 g/mol
LogP3.55
Rot. Bonds6

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

(1R,5S)-3-[6-cyclopentylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 59830700) has the molecular formula C27H35N3O4S and a molecular weight of 497.66 g/mol. Its IUPAC name is (1R,5S)-3-[6-cyclopentylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name(1R,5S)-3-[6-cyclopentylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID59830700
Molecular FormulaC27H35N3O4S
Molecular Weight497.66 g/mol
Exact Mass497.23
IUPAC Name(1R,5S)-3-[6-cyclopentylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESO=C(NC1C2CC3CC1CC(O)(C3)C2)c1ccc(N2C[C@@H]3C(C(=O)O)[C@@H]3C2)nc1SC1CCCC1
InChIInChI=1S/C27H35N3O4S/c31-24(29-23-15-7-14-8-16(23)11-27(34,9-14)10-15)18-5-6-21(28-25(18)35-17-3-1-2-4-17)30-12-19-20(13-30)22(19)26(32)33/h5-6,14-17,19-20,22-23,34H,1-4,7-13H2,(H,29,31)(H,32,33)/t14?,15?,16?,19-,20+,22?,23?,27?
InChIKeyWFVRDZOGZFDPMV-JWNZRIEOSA-N
XLogP3.55
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.66
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[6-cyclopentylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of (1R,5S)-3-[6-cyclopentylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (CID 59830700) is (1R,5S)-3-[6-cyclopentylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for (1R,5S)-3-[6-cyclopentylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for (1R,5S)-3-[6-cyclopentylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is O=C(NC1C2CC3CC1CC(O)(C3)C2)c1ccc(N2C[C@@H]3C(C(=O)O)[C@@H]3C2)nc1SC1CCCC1.
What is the InChIKey of (1R,5S)-3-[6-cyclopentylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is WFVRDZOGZFDPMV-JWNZRIEOSA-N. The full InChI is InChI=1S/C27H35N3O4S/c31-24(29-23-15-7-14-8-16(23)11-27(34,9-14)10-15)18-5-6-21(28-25(18)35-17-3-1-2-4-17)30-12-19-20(13-30)22(19)26(32)33/h5-6,14-17,19-20,22-23,34H,1-4,7-13H2,(H,29,31)(H,32,33)/t14?,15?,16?,19-,20+,22?,23?,27?.
What are the key properties of (1R,5S)-3-[6-cyclopentylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
(1R,5S)-3-[6-cyclopentylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 497.66 g/mol, XLogP of 3.55, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[6-cyclopentylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 59830700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).