(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(N,2-dimethylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

C29H41N5O2 — CID 143118435

About (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(N,2-dimethylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(N,2-dimethylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 143118435) has the molecular formula C29H41N5O2 and a molecular weight of 491.68 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(N,2-dimethylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(N,2-dimethylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
• PubChem CID: 143118435
• Molecular Formula: C29H41N5O2
• Molecular Weight: 491.68 g/mol
• Exact Mass: 491.33
• IUPAC Name: (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(N,2-dimethylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cccc(N(C)c2ccccc2C)n1)C1CCCCC1
• InChI: InChI=1S/C29H41N5O2/c1-20-12-8-9-16-24(20)33(4)26-18-10-15-23(31-26)25-17-11-19-34(25)29(36)27(22-13-6-5-7-14-22)32-28(35)21(2)30-3/h8-10,12,15-16,18,21-22,25,27,30H,5-7,11,13-14,17,19H2,1-4H3,(H,32,35)/t21-,25-,27-/m0/s1
• InChIKey: JBOOWBFSQBIXIR-NOOLENRPSA-N
• XLogP: 4.49
• TPSA: 77.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.68
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(N,2-dimethylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?

The IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(N,2-dimethylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (CID 143118435) is (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(N,2-dimethylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.

What is the SMILES notation for (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(N,2-dimethylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?

The canonical SMILES for (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(N,2-dimethylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cccc(N(C)c2ccccc2C)n1)C1CCCCC1.

What is the InChIKey of (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(N,2-dimethylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?

The InChIKey is JBOOWBFSQBIXIR-NOOLENRPSA-N. The full InChI is InChI=1S/C29H41N5O2/c1-20-12-8-9-16-24(20)33(4)26-18-10-15-23(31-26)25-17-11-19-34(25)29(36)27(22-13-6-5-7-14-22)32-28(35)21(2)30-3/h8-10,12,15-16,18,21-22,25,27,30H,5-7,11,13-14,17,19H2,1-4H3,(H,32,35)/t21-,25-,27-/m0/s1.

What are the key properties of (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(N,2-dimethylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?

(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(N,2-dimethylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 491.68 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(N,2-dimethylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 143118435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).