(2S)-N-[(1S)-2-[(2S)-2-[5-(1-benzofuran-3-yl)-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide

C29H36N4O3 — CID 66888978

About (2S)-N-[(1S)-2-[(2S)-2-[5-(1-benzofuran-3-yl)-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide

(2S)-N-[(1S)-2-[(2S)-2-[5-(1-benzofuran-3-yl)-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 66888978) has the molecular formula C29H36N4O3 and a molecular weight of 488.63 g/mol. Its IUPAC name is (2S)-N-[(1S)-2-[(2S)-2-[5-(1-benzofuran-3-yl)-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-2-[(2S)-2-[5-(1-benzofuran-3-yl)-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
• PubChem CID: 66888978
• Molecular Formula: C29H36N4O3
• Molecular Weight: 488.63 g/mol
• Exact Mass: 488.28
• IUPAC Name: (2S)-N-[(1S)-2-[(2S)-2-[5-(1-benzofuran-3-yl)-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cncc(-c2coc3ccccc23)c1)C1CCCCC1
• InChI: InChI=1S/C29H36N4O3/c1-19(30-2)28(34)32-27(20-9-4-3-5-10-20)29(35)33-14-8-12-25(33)22-15-21(16-31-17-22)24-18-36-26-13-7-6-11-23(24)26/h6-7,11,13,15-20,25,27,30H,3-5,8-10,12,14H2,1-2H3,(H,32,34)/t19-,25-,27-/m0/s1
• InChIKey: SMZDINRQEPZNIY-BYGVMDBSSA-N
• XLogP: 4.83
• TPSA: 87.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.63
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-2-[(2S)-2-[5-(1-benzofuran-3-yl)-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?

The IUPAC name of (2S)-N-[(1S)-2-[(2S)-2-[5-(1-benzofuran-3-yl)-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (CID 66888978) is (2S)-N-[(1S)-2-[(2S)-2-[5-(1-benzofuran-3-yl)-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.

What is the SMILES notation for (2S)-N-[(1S)-2-[(2S)-2-[5-(1-benzofuran-3-yl)-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?

The canonical SMILES for (2S)-N-[(1S)-2-[(2S)-2-[5-(1-benzofuran-3-yl)-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cncc(-c2coc3ccccc23)c1)C1CCCCC1.

What is the InChIKey of (2S)-N-[(1S)-2-[(2S)-2-[5-(1-benzofuran-3-yl)-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?

The InChIKey is SMZDINRQEPZNIY-BYGVMDBSSA-N. The full InChI is InChI=1S/C29H36N4O3/c1-19(30-2)28(34)32-27(20-9-4-3-5-10-20)29(35)33-14-8-12-25(33)22-15-21(16-31-17-22)24-18-36-26-13-7-6-11-23(24)26/h6-7,11,13,15-20,25,27,30H,3-5,8-10,12,14H2,1-2H3,(H,32,34)/t19-,25-,27-/m0/s1.

What are the key properties of (2S)-N-[(1S)-2-[(2S)-2-[5-(1-benzofuran-3-yl)-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?

(2S)-N-[(1S)-2-[(2S)-2-[5-(1-benzofuran-3-yl)-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 488.63 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-2-[(2S)-2-[5-(1-benzofuran-3-yl)-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 66888978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).