(2S)-2-ethyl-N-[(1S)-2-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1-[[methyl(2-methylpropyl)carbamoyl]amino]-2-oxoethyl]piperidine-1-carboxamide

C25H38FN7O3 — CID 155179447

About (2S)-2-ethyl-N-[(1S)-2-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1-[[methyl(2-methylpropyl)carbamoyl]amino]-2-oxoethyl]piperidine-1-carboxamide

(2S)-2-ethyl-N-[(1S)-2-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1-[[methyl(2-methylpropyl)carbamoyl]amino]-2-oxoethyl]piperidine-1-carboxamide (PubChem CID 155179447) has the molecular formula C25H38FN7O3 and a molecular weight of 503.62 g/mol. Its IUPAC name is (2S)-2-ethyl-N-[(1S)-2-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1-[[methyl(2-methylpropyl)carbamoyl]amino]-2-oxoethyl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: (2S)-2-ethyl-N-[(1S)-2-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1-[[methyl(2-methylpropyl)carbamoyl]amino]-2-oxoethyl]piperidine-1-carboxamide
• PubChem CID: 155179447
• Molecular Formula: C25H38FN7O3
• Molecular Weight: 503.62 g/mol
• Exact Mass: 503.30
• IUPAC Name: (2S)-2-ethyl-N-[(1S)-2-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1-[[methyl(2-methylpropyl)carbamoyl]amino]-2-oxoethyl]piperidine-1-carboxamide
• SMILES: CC[C@H]1CCCCN1C(=O)N[C@H](NC(=O)N(C)CC(C)C)C(=O)N[C@@H](C)c1nc2c(F)cccc2[nH]1
• InChI: InChI=1S/C25H38FN7O3/c1-6-17-10-7-8-13-33(17)25(36)31-22(30-24(35)32(5)14-15(2)3)23(34)27-16(4)21-28-19-12-9-11-18(26)20(19)29-21/h9,11-12,15-17,22H,6-8,10,13-14H2,1-5H3,(H,27,34)(H,28,29)(H,30,35)(H,31,36)/t16-,17-,22-/m0/s1
• InChIKey: SLYCKGUBNXZPAP-HOIFWPIMSA-N
• XLogP: 3.48
• TPSA: 122.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.62
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

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)-2-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1-[[methyl(2-methylpropyl)carbamoyl]amino]-2-oxoethyl]piperidine-1-carboxamide?

The IUPAC name of (2S)-2-ethyl-N-[(1S)-2-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1-[[methyl(2-methylpropyl)carbamoyl]amino]-2-oxoethyl]piperidine-1-carboxamide (CID 155179447) is (2S)-2-ethyl-N-[(1S)-2-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1-[[methyl(2-methylpropyl)carbamoyl]amino]-2-oxoethyl]piperidine-1-carboxamide.

What is the SMILES notation for (2S)-2-ethyl-N-[(1S)-2-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1-[[methyl(2-methylpropyl)carbamoyl]amino]-2-oxoethyl]piperidine-1-carboxamide?

The canonical SMILES for (2S)-2-ethyl-N-[(1S)-2-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1-[[methyl(2-methylpropyl)carbamoyl]amino]-2-oxoethyl]piperidine-1-carboxamide is CC[C@H]1CCCCN1C(=O)N[C@H](NC(=O)N(C)CC(C)C)C(=O)N[C@@H](C)c1nc2c(F)cccc2[nH]1.

What is the InChIKey of (2S)-2-ethyl-N-[(1S)-2-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1-[[methyl(2-methylpropyl)carbamoyl]amino]-2-oxoethyl]piperidine-1-carboxamide?

The InChIKey is SLYCKGUBNXZPAP-HOIFWPIMSA-N. The full InChI is InChI=1S/C25H38FN7O3/c1-6-17-10-7-8-13-33(17)25(36)31-22(30-24(35)32(5)14-15(2)3)23(34)27-16(4)21-28-19-12-9-11-18(26)20(19)29-21/h9,11-12,15-17,22H,6-8,10,13-14H2,1-5H3,(H,27,34)(H,28,29)(H,30,35)(H,31,36)/t16-,17-,22-/m0/s1.

What are the key properties of (2S)-2-ethyl-N-[(1S)-2-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1-[[methyl(2-methylpropyl)carbamoyl]amino]-2-oxoethyl]piperidine-1-carboxamide?

(2S)-2-ethyl-N-[(1S)-2-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1-[[methyl(2-methylpropyl)carbamoyl]amino]-2-oxoethyl]piperidine-1-carboxamide has a molecular weight of 503.62 g/mol, XLogP of 3.48, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-ethyl-N-[(1S)-2-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1-[[methyl(2-methylpropyl)carbamoyl]amino]-2-oxoethyl]piperidine-1-carboxamide is sourced from PubChem (CID 155179447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).