2-[2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanyl-N-[2,6-di(propan-2-yl)phenyl]benzamide

C30H40N2O2S — CID 98606862

About 2-[2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanyl-N-[2,6-di(propan-2-yl)phenyl]benzamide

2-[2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanyl-N-[2,6-di(propan-2-yl)phenyl]benzamide (PubChem CID 98606862) has the molecular formula C30H40N2O2S and a molecular weight of 492.73 g/mol. Its IUPAC name is 2-[2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanyl-N-[2,6-di(propan-2-yl)phenyl]benzamide.

Molecular Properties

• Compound Name: 2-[2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanyl-N-[2,6-di(propan-2-yl)phenyl]benzamide
• PubChem CID: 98606862
• Molecular Formula: C30H40N2O2S
• Molecular Weight: 492.73 g/mol
• Exact Mass: 492.28
• IUPAC Name: 2-[2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanyl-N-[2,6-di(propan-2-yl)phenyl]benzamide
• SMILES: CC(C)c1cccc(C(C)C)c1NC(=O)c1ccccc1SCC(=O)N[C@H](C)[C@H]1C[C@H]2CC[C@H]1C2
• InChI: InChI=1S/C30H40N2O2S/c1-18(2)23-10-8-11-24(19(3)4)29(23)32-30(34)25-9-6-7-12-27(25)35-17-28(33)31-20(5)26-16-21-13-14-22(26)15-21/h6-12,18-22,26H,13-17H2,1-5H3,(H,31,33)(H,32,34)/t20-,21+,22+,26-/m1/s1
• InChIKey: OXLVZOYRDCGFOB-FYBXHKAZSA-N
• XLogP: 7.22
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.73
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanyl-N-[2,6-di(propan-2-yl)phenyl]benzamide?

The IUPAC name of 2-[2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanyl-N-[2,6-di(propan-2-yl)phenyl]benzamide (CID 98606862) is 2-[2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanyl-N-[2,6-di(propan-2-yl)phenyl]benzamide.

What is the SMILES notation for 2-[2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanyl-N-[2,6-di(propan-2-yl)phenyl]benzamide?

The canonical SMILES for 2-[2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanyl-N-[2,6-di(propan-2-yl)phenyl]benzamide is CC(C)c1cccc(C(C)C)c1NC(=O)c1ccccc1SCC(=O)N[C@H](C)[C@H]1C[C@H]2CC[C@H]1C2.

What is the InChIKey of 2-[2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanyl-N-[2,6-di(propan-2-yl)phenyl]benzamide?

The InChIKey is OXLVZOYRDCGFOB-FYBXHKAZSA-N. The full InChI is InChI=1S/C30H40N2O2S/c1-18(2)23-10-8-11-24(19(3)4)29(23)32-30(34)25-9-6-7-12-27(25)35-17-28(33)31-20(5)26-16-21-13-14-22(26)15-21/h6-12,18-22,26H,13-17H2,1-5H3,(H,31,33)(H,32,34)/t20-,21+,22+,26-/m1/s1.

What are the key properties of 2-[2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanyl-N-[2,6-di(propan-2-yl)phenyl]benzamide?

2-[2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanyl-N-[2,6-di(propan-2-yl)phenyl]benzamide has a molecular weight of 492.73 g/mol, XLogP of 7.22, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanyl-N-[2,6-di(propan-2-yl)phenyl]benzamide is sourced from PubChem (CID 98606862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).