(2S)-2-ethyl-N-[(1S)-1-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]amino]-2-[[(1S)-1-(4-methyl-1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]piperidine-1-carboxamide

C29H35FN8O3 — CID 162292413

About (2S)-2-ethyl-N-[(1S)-1-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]amino]-2-[[(1S)-1-(4-methyl-1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]piperidine-1-carboxamide

(2S)-2-ethyl-N-[(1S)-1-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]amino]-2-[[(1S)-1-(4-methyl-1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]piperidine-1-carboxamide (PubChem CID 162292413) has the molecular formula C29H35FN8O3 and a molecular weight of 562.65 g/mol. Its IUPAC name is (2S)-2-ethyl-N-[(1S)-1-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]amino]-2-[[(1S)-1-(4-methyl-1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: (2S)-2-ethyl-N-[(1S)-1-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]amino]-2-[[(1S)-1-(4-methyl-1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]piperidine-1-carboxamide
• PubChem CID: 162292413
• Molecular Formula: C29H35FN8O3
• Molecular Weight: 562.65 g/mol
• Exact Mass: 562.28
• IUPAC Name: (2S)-2-ethyl-N-[(1S)-1-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]amino]-2-[[(1S)-1-(4-methyl-1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]piperidine-1-carboxamide
• SMILES: CC[C@H]1CCCCN1C(=O)N[C@H](Nc1nc(Cc2ccc(F)cc2)no1)C(=O)N[C@@H](C)c1nc2c(C)cccc2[nH]1
• InChI: InChI=1S/C29H35FN8O3/c1-4-21-9-5-6-15-38(21)29(40)36-26(35-28-33-23(37-41-28)16-19-11-13-20(30)14-12-19)27(39)31-18(3)25-32-22-10-7-8-17(2)24(22)34-25/h7-8,10-14,18,21,26H,4-6,9,15-16H2,1-3H3,(H,31,39)(H,32,34)(H,36,40)(H,33,35,37)/t18-,21-,26-/m0/s1
• InChIKey: ADMINAIVVXMIEA-JCWFFFCVSA-N
• XLogP: 4.57
• TPSA: 141.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.65
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethyl-N-[(1S)-1-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]amino]-2-[[(1S)-1-(4-methyl-1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]piperidine-1-carboxamide?

The IUPAC name of (2S)-2-ethyl-N-[(1S)-1-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]amino]-2-[[(1S)-1-(4-methyl-1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]piperidine-1-carboxamide (CID 162292413) is (2S)-2-ethyl-N-[(1S)-1-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]amino]-2-[[(1S)-1-(4-methyl-1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]piperidine-1-carboxamide.

What is the SMILES notation for (2S)-2-ethyl-N-[(1S)-1-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]amino]-2-[[(1S)-1-(4-methyl-1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]piperidine-1-carboxamide?

The canonical SMILES for (2S)-2-ethyl-N-[(1S)-1-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]amino]-2-[[(1S)-1-(4-methyl-1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]piperidine-1-carboxamide is CC[C@H]1CCCCN1C(=O)N[C@H](Nc1nc(Cc2ccc(F)cc2)no1)C(=O)N[C@@H](C)c1nc2c(C)cccc2[nH]1.

What is the InChIKey of (2S)-2-ethyl-N-[(1S)-1-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]amino]-2-[[(1S)-1-(4-methyl-1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]piperidine-1-carboxamide?

The InChIKey is ADMINAIVVXMIEA-JCWFFFCVSA-N. The full InChI is InChI=1S/C29H35FN8O3/c1-4-21-9-5-6-15-38(21)29(40)36-26(35-28-33-23(37-41-28)16-19-11-13-20(30)14-12-19)27(39)31-18(3)25-32-22-10-7-8-17(2)24(22)34-25/h7-8,10-14,18,21,26H,4-6,9,15-16H2,1-3H3,(H,31,39)(H,32,34)(H,36,40)(H,33,35,37)/t18-,21-,26-/m0/s1.

What are the key properties of (2S)-2-ethyl-N-[(1S)-1-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]amino]-2-[[(1S)-1-(4-methyl-1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]piperidine-1-carboxamide?

(2S)-2-ethyl-N-[(1S)-1-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]amino]-2-[[(1S)-1-(4-methyl-1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]piperidine-1-carboxamide has a molecular weight of 562.65 g/mol, XLogP of 4.57, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-ethyl-N-[(1S)-1-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]amino]-2-[[(1S)-1-(4-methyl-1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]piperidine-1-carboxamide is sourced from PubChem (CID 162292413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).