(2S)-N-[(1S)-2-[(2S,4S)-2-[(3-acetyl-5-fluoroindol-1-yl)methyl]-4-phenoxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide

C33H41FN4O4 — CID 166868088

About (2S)-N-[(1S)-2-[(2S,4S)-2-[(3-acetyl-5-fluoroindol-1-yl)methyl]-4-phenoxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide

(2S)-N-[(1S)-2-[(2S,4S)-2-[(3-acetyl-5-fluoroindol-1-yl)methyl]-4-phenoxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 166868088) has the molecular formula C33H41FN4O4 and a molecular weight of 576.71 g/mol. Its IUPAC name is (2S)-N-[(1S)-2-[(2S,4S)-2-[(3-acetyl-5-fluoroindol-1-yl)methyl]-4-phenoxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-2-[(2S,4S)-2-[(3-acetyl-5-fluoroindol-1-yl)methyl]-4-phenoxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
• PubChem CID: 166868088
• Molecular Formula: C33H41FN4O4
• Molecular Weight: 576.71 g/mol
• Exact Mass: 576.31
• IUPAC Name: (2S)-N-[(1S)-2-[(2S,4S)-2-[(3-acetyl-5-fluoroindol-1-yl)methyl]-4-phenoxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1Cn1cc(C(C)=O)c2cc(F)ccc21)C1CCCCC1
• InChI: InChI=1S/C33H41FN4O4/c1-21(35-3)32(40)36-31(23-10-6-4-7-11-23)33(41)38-19-27(42-26-12-8-5-9-13-26)17-25(38)18-37-20-29(22(2)39)28-16-24(34)14-15-30(28)37/h5,8-9,12-16,20-21,23,25,27,31,35H,4,6-7,10-11,17-19H2,1-3H3,(H,36,40)/t21-,25-,27-,31-/m0/s1
• InChIKey: NFNWZSVIKOWHIF-FYPZIPMBSA-N
• XLogP: 4.70
• TPSA: 92.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.71
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-2-[(2S,4S)-2-[(3-acetyl-5-fluoroindol-1-yl)methyl]-4-phenoxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?

The IUPAC name of (2S)-N-[(1S)-2-[(2S,4S)-2-[(3-acetyl-5-fluoroindol-1-yl)methyl]-4-phenoxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (CID 166868088) is (2S)-N-[(1S)-2-[(2S,4S)-2-[(3-acetyl-5-fluoroindol-1-yl)methyl]-4-phenoxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.

What is the SMILES notation for (2S)-N-[(1S)-2-[(2S,4S)-2-[(3-acetyl-5-fluoroindol-1-yl)methyl]-4-phenoxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?

The canonical SMILES for (2S)-N-[(1S)-2-[(2S,4S)-2-[(3-acetyl-5-fluoroindol-1-yl)methyl]-4-phenoxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1Cn1cc(C(C)=O)c2cc(F)ccc21)C1CCCCC1.

What is the InChIKey of (2S)-N-[(1S)-2-[(2S,4S)-2-[(3-acetyl-5-fluoroindol-1-yl)methyl]-4-phenoxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?

The InChIKey is NFNWZSVIKOWHIF-FYPZIPMBSA-N. The full InChI is InChI=1S/C33H41FN4O4/c1-21(35-3)32(40)36-31(23-10-6-4-7-11-23)33(41)38-19-27(42-26-12-8-5-9-13-26)17-25(38)18-37-20-29(22(2)39)28-16-24(34)14-15-30(28)37/h5,8-9,12-16,20-21,23,25,27,31,35H,4,6-7,10-11,17-19H2,1-3H3,(H,36,40)/t21-,25-,27-,31-/m0/s1.

What are the key properties of (2S)-N-[(1S)-2-[(2S,4S)-2-[(3-acetyl-5-fluoroindol-1-yl)methyl]-4-phenoxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?

(2S)-N-[(1S)-2-[(2S,4S)-2-[(3-acetyl-5-fluoroindol-1-yl)methyl]-4-phenoxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 576.71 g/mol, XLogP of 4.70, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-2-[(2S,4S)-2-[(3-acetyl-5-fluoroindol-1-yl)methyl]-4-phenoxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 166868088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).