N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]-2-(1H-indol-3-yl)acetamide

C32H35F2N3O2 — CID 163420100

About N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]-2-(1H-indol-3-yl)acetamide

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]-2-(1H-indol-3-yl)acetamide (PubChem CID 163420100) has the molecular formula C32H35F2N3O2 and a molecular weight of 531.65 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]-2-(1H-indol-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]-2-(1H-indol-3-yl)acetamide
• PubChem CID: 163420100
• Molecular Formula: C32H35F2N3O2
• Molecular Weight: 531.65 g/mol
• Exact Mass: 531.27
• IUPAC Name: N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]-2-(1H-indol-3-yl)acetamide
• SMILES: CCc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)Cc1c[nH]c3ccccc13)CCC2
• InChI: InChI=1S/C32H35F2N3O2/c1-2-20-10-11-22-6-5-9-29(27(22)14-20)36-19-31(38)30(15-21-12-24(33)17-25(34)13-21)37-32(39)16-23-18-35-28-8-4-3-7-26(23)28/h3-4,7-8,10-14,17-18,29-31,35-36,38H,2,5-6,9,15-16,19H2,1H3,(H,37,39)/t29-,30-,31+/m0/s1
• InChIKey: AHSRNODMTBIUAS-RWSKJCERSA-N
• XLogP: 5.31
• TPSA: 77.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.65
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]-2-(1H-indol-3-yl)acetamide?

The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]-2-(1H-indol-3-yl)acetamide (CID 163420100) is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]-2-(1H-indol-3-yl)acetamide.

What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]-2-(1H-indol-3-yl)acetamide?

The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]-2-(1H-indol-3-yl)acetamide is CCc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)Cc1c[nH]c3ccccc13)CCC2.

What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]-2-(1H-indol-3-yl)acetamide?

The InChIKey is AHSRNODMTBIUAS-RWSKJCERSA-N. The full InChI is InChI=1S/C32H35F2N3O2/c1-2-20-10-11-22-6-5-9-29(27(22)14-20)36-19-31(38)30(15-21-12-24(33)17-25(34)13-21)37-32(39)16-23-18-35-28-8-4-3-7-26(23)28/h3-4,7-8,10-14,17-18,29-31,35-36,38H,2,5-6,9,15-16,19H2,1H3,(H,37,39)/t29-,30-,31+/m0/s1.

What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]-2-(1H-indol-3-yl)acetamide?

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]-2-(1H-indol-3-yl)acetamide has a molecular weight of 531.65 g/mol, XLogP of 5.31, 10 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]-2-(1H-indol-3-yl)acetamide is sourced from PubChem (CID 163420100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).