N-[(2S)-6-[(1R)-1-[bis(cyclopentylmethyl)amino]ethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide

C36H50N2O3 — CID 59506030

About N-[(2S)-6-[(1R)-1-[bis(cyclopentylmethyl)amino]ethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide

N-[(2S)-6-[(1R)-1-[bis(cyclopentylmethyl)amino]ethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide (PubChem CID 59506030) has the molecular formula C36H50N2O3 and a molecular weight of 558.81 g/mol. Its IUPAC name is N-[(2S)-6-[(1R)-1-[bis(cyclopentylmethyl)amino]ethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide.

Molecular Properties

• Compound Name: N-[(2S)-6-[(1R)-1-[bis(cyclopentylmethyl)amino]ethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
• PubChem CID: 59506030
• Molecular Formula: C36H50N2O3
• Molecular Weight: 558.81 g/mol
• Exact Mass: 558.38
• IUPAC Name: N-[(2S)-6-[(1R)-1-[bis(cyclopentylmethyl)amino]ethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
• SMILES: C[C@H](c1ccc2c(c1)CC[C@H](NC(=O)c1ccc(OC[C@@H]3CCCO3)cc1)C2)N(CC1CCCC1)CC1CCCC1
• InChI: InChI=1S/C36H50N2O3/c1-26(38(23-27-7-2-3-8-27)24-28-9-4-5-10-28)30-12-13-32-22-33(17-14-31(32)21-30)37-36(39)29-15-18-34(19-16-29)41-25-35-11-6-20-40-35/h12-13,15-16,18-19,21,26-28,33,35H,2-11,14,17,20,22-25H2,1H3,(H,37,39)/t26-,33+,35+/m1/s1
• InChIKey: WSBFUJUTOOZBGO-HSARQWDWSA-N
• XLogP: 7.28
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.81
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-6-[(1R)-1-[bis(cyclopentylmethyl)amino]ethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide?

The IUPAC name of N-[(2S)-6-[(1R)-1-[bis(cyclopentylmethyl)amino]ethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide (CID 59506030) is N-[(2S)-6-[(1R)-1-[bis(cyclopentylmethyl)amino]ethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide.

What is the SMILES notation for N-[(2S)-6-[(1R)-1-[bis(cyclopentylmethyl)amino]ethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide?

The canonical SMILES for N-[(2S)-6-[(1R)-1-[bis(cyclopentylmethyl)amino]ethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide is C[C@H](c1ccc2c(c1)CC[C@H](NC(=O)c1ccc(OC[C@@H]3CCCO3)cc1)C2)N(CC1CCCC1)CC1CCCC1.

What is the InChIKey of N-[(2S)-6-[(1R)-1-[bis(cyclopentylmethyl)amino]ethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide?

The InChIKey is WSBFUJUTOOZBGO-HSARQWDWSA-N. The full InChI is InChI=1S/C36H50N2O3/c1-26(38(23-27-7-2-3-8-27)24-28-9-4-5-10-28)30-12-13-32-22-33(17-14-31(32)21-30)37-36(39)29-15-18-34(19-16-29)41-25-35-11-6-20-40-35/h12-13,15-16,18-19,21,26-28,33,35H,2-11,14,17,20,22-25H2,1H3,(H,37,39)/t26-,33+,35+/m1/s1.

What are the key properties of N-[(2S)-6-[(1R)-1-[bis(cyclopentylmethyl)amino]ethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide?

N-[(2S)-6-[(1R)-1-[bis(cyclopentylmethyl)amino]ethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide has a molecular weight of 558.81 g/mol, XLogP of 7.28, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-6-[(1R)-1-[bis(cyclopentylmethyl)amino]ethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide is sourced from PubChem (CID 59506030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).