2-[(3S)-3-[5-[(5-methylsulfonyl-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid

C27H39N3O5S2 — CID 67232404

IUPAC2-[(3S)-3-[5-[(5-methylsulfonyl-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESCCCSc1nc([C@]2(CC(=O)O)CCCNC2)ccc1C(=O)NC1C2CC3CC1CC(S(C)(=O)=O)(C3)C2
InChIInChI=1S/C27H39N3O5S2/c1-3-9-36-25-20(5-6-21(29-25)26(15-22(31)32)7-4-8-28-16-26)24(33)30-23-18-10-17-11-19(23)14-27(12-17,13-18)37(2,34)35/h5-6,17-19,23,28H,3-4,7-16H2,1-2H3,(H,30,33)(H,31,32)/t17?,18?,19?,23?,26-,27?/m0/s1
InChIKeyGZVMQJSCNVWRJT-RHHYQZNUSA-N
MW549.76 g/mol
LogP3.40
Rot. Bonds9

About 2-[(3S)-3-[5-[(5-methylsulfonyl-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid

2-[(3S)-3-[5-[(5-methylsulfonyl-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid (PubChem CID 67232404) has the molecular formula C27H39N3O5S2 and a molecular weight of 549.76 g/mol. Its IUPAC name is 2-[(3S)-3-[5-[(5-methylsulfonyl-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-3-[5-[(5-methylsulfonyl-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid
PubChem CID67232404
Molecular FormulaC27H39N3O5S2
Molecular Weight549.76 g/mol
Exact Mass549.23
IUPAC Name2-[(3S)-3-[5-[(5-methylsulfonyl-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESCCCSc1nc([C@]2(CC(=O)O)CCCNC2)ccc1C(=O)NC1C2CC3CC1CC(S(C)(=O)=O)(C3)C2
InChIInChI=1S/C27H39N3O5S2/c1-3-9-36-25-20(5-6-21(29-25)26(15-22(31)32)7-4-8-28-16-26)24(33)30-23-18-10-17-11-19(23)14-27(12-17,13-18)37(2,34)35/h5-6,17-19,23,28H,3-4,7-16H2,1-2H3,(H,30,33)(H,31,32)/t17?,18?,19?,23?,26-,27?/m0/s1
InChIKeyGZVMQJSCNVWRJT-RHHYQZNUSA-N
XLogP3.40
TPSA125.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.76
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[5-[(5-methylsulfonyl-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-3-[5-[(5-methylsulfonyl-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid (CID 67232404) is 2-[(3S)-3-[5-[(5-methylsulfonyl-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-3-[5-[(5-methylsulfonyl-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-3-[5-[(5-methylsulfonyl-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid is CCCSc1nc([C@]2(CC(=O)O)CCCNC2)ccc1C(=O)NC1C2CC3CC1CC(S(C)(=O)=O)(C3)C2.
What is the InChIKey of 2-[(3S)-3-[5-[(5-methylsulfonyl-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid?
The InChIKey is GZVMQJSCNVWRJT-RHHYQZNUSA-N. The full InChI is InChI=1S/C27H39N3O5S2/c1-3-9-36-25-20(5-6-21(29-25)26(15-22(31)32)7-4-8-28-16-26)24(33)30-23-18-10-17-11-19(23)14-27(12-17,13-18)37(2,34)35/h5-6,17-19,23,28H,3-4,7-16H2,1-2H3,(H,30,33)(H,31,32)/t17?,18?,19?,23?,26-,27?/m0/s1.
What are the key properties of 2-[(3S)-3-[5-[(5-methylsulfonyl-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid?
2-[(3S)-3-[5-[(5-methylsulfonyl-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid has a molecular weight of 549.76 g/mol, XLogP of 3.40, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[5-[(5-methylsulfonyl-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 67232404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).