(3R)-N-[(8S)-8-methyl-5,6,7,8-tetrahydronaphthalen-2-yl]-3-phenyl-N-(pyridin-2-ylmethyl)butanamide

C27H30N2O — CID 142111097

About (3R)-N-[(8S)-8-methyl-5,6,7,8-tetrahydronaphthalen-2-yl]-3-phenyl-N-(pyridin-2-ylmethyl)butanamide

(3R)-N-[(8S)-8-methyl-5,6,7,8-tetrahydronaphthalen-2-yl]-3-phenyl-N-(pyridin-2-ylmethyl)butanamide (PubChem CID 142111097) has the molecular formula C27H30N2O and a molecular weight of 398.55 g/mol. Its IUPAC name is (3R)-N-[(8S)-8-methyl-5,6,7,8-tetrahydronaphthalen-2-yl]-3-phenyl-N-(pyridin-2-ylmethyl)butanamide.

Molecular Properties

• Compound Name: (3R)-N-[(8S)-8-methyl-5,6,7,8-tetrahydronaphthalen-2-yl]-3-phenyl-N-(pyridin-2-ylmethyl)butanamide
• PubChem CID: 142111097
• Molecular Formula: C27H30N2O
• Molecular Weight: 398.55 g/mol
• Exact Mass: 398.24
• IUPAC Name: (3R)-N-[(8S)-8-methyl-5,6,7,8-tetrahydronaphthalen-2-yl]-3-phenyl-N-(pyridin-2-ylmethyl)butanamide
• SMILES: C[C@H](CC(=O)N(Cc1ccccn1)c1ccc2c(c1)[C@@H](C)CCC2)c1ccccc1
• InChI: InChI=1S/C27H30N2O/c1-20-9-8-12-23-14-15-25(18-26(20)23)29(19-24-13-6-7-16-28-24)27(30)17-21(2)22-10-4-3-5-11-22/h3-7,10-11,13-16,18,20-21H,8-9,12,17,19H2,1-2H3/t20-,21+/m0/s1
• InChIKey: BOPUNTWDLRXERW-LEWJYISDSA-N
• XLogP: 6.25
• TPSA: 33.20 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.55
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(8S)-8-methyl-5,6,7,8-tetrahydronaphthalen-2-yl]-3-phenyl-N-(pyridin-2-ylmethyl)butanamide?

The IUPAC name of (3R)-N-[(8S)-8-methyl-5,6,7,8-tetrahydronaphthalen-2-yl]-3-phenyl-N-(pyridin-2-ylmethyl)butanamide (CID 142111097) is (3R)-N-[(8S)-8-methyl-5,6,7,8-tetrahydronaphthalen-2-yl]-3-phenyl-N-(pyridin-2-ylmethyl)butanamide.

What is the SMILES notation for (3R)-N-[(8S)-8-methyl-5,6,7,8-tetrahydronaphthalen-2-yl]-3-phenyl-N-(pyridin-2-ylmethyl)butanamide?

The canonical SMILES for (3R)-N-[(8S)-8-methyl-5,6,7,8-tetrahydronaphthalen-2-yl]-3-phenyl-N-(pyridin-2-ylmethyl)butanamide is C[C@H](CC(=O)N(Cc1ccccn1)c1ccc2c(c1)[C@@H](C)CCC2)c1ccccc1.

What is the InChIKey of (3R)-N-[(8S)-8-methyl-5,6,7,8-tetrahydronaphthalen-2-yl]-3-phenyl-N-(pyridin-2-ylmethyl)butanamide?

The InChIKey is BOPUNTWDLRXERW-LEWJYISDSA-N. The full InChI is InChI=1S/C27H30N2O/c1-20-9-8-12-23-14-15-25(18-26(20)23)29(19-24-13-6-7-16-28-24)27(30)17-21(2)22-10-4-3-5-11-22/h3-7,10-11,13-16,18,20-21H,8-9,12,17,19H2,1-2H3/t20-,21+/m0/s1.

What are the key properties of (3R)-N-[(8S)-8-methyl-5,6,7,8-tetrahydronaphthalen-2-yl]-3-phenyl-N-(pyridin-2-ylmethyl)butanamide?

(3R)-N-[(8S)-8-methyl-5,6,7,8-tetrahydronaphthalen-2-yl]-3-phenyl-N-(pyridin-2-ylmethyl)butanamide has a molecular weight of 398.55 g/mol, XLogP of 6.25, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(8S)-8-methyl-5,6,7,8-tetrahydronaphthalen-2-yl]-3-phenyl-N-(pyridin-2-ylmethyl)butanamide is sourced from PubChem (CID 142111097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).