benzyl N-[(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1-oxopent-4-en-2-yl]carbamate;ethane;molecular hydrogen

C30H44FN5O3 — CID 142558278

About benzyl N-[(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1-oxopent-4-en-2-yl]carbamate;ethane;molecular hydrogen

benzyl N-[(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1-oxopent-4-en-2-yl]carbamate;ethane;molecular hydrogen (PubChem CID 142558278) has the molecular formula C30H44FN5O3 and a molecular weight of 541.71 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1-oxopent-4-en-2-yl]carbamate;ethane;molecular hydrogen.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1-oxopent-4-en-2-yl]carbamate;ethane;molecular hydrogen
• PubChem CID: 142558278
• Molecular Formula: C30H44FN5O3
• Molecular Weight: 541.71 g/mol
• Exact Mass: 541.34
• IUPAC Name: benzyl N-[(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1-oxopent-4-en-2-yl]carbamate;ethane;molecular hydrogen
• SMILES: C=C(C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)c1nc2c(F)cccc2[nH]1)N1CCCC[C@@H]1C.CC.[H][H].[H][H]
• InChI: InChI=1S/C28H34FN5O3.C2H6.2H2/c1-18-10-7-8-15-34(18)19(2)16-24(32-28(36)37-17-21-11-5-4-6-12-21)27(35)30-20(3)26-31-23-14-9-13-22(29)25(23)33-26;1-2;;/h4-6,9,11-14,18,20,24H,2,7-8,10,15-17H2,1,3H3,(H,30,35)(H,31,33)(H,32,36);1-2H3;2*1H/t18-,20-,24-;;;/m0.../s1
• InChIKey: BUDUJCGGAVUPLY-WZQHHGJZSA-N
• XLogP: 6.47
• TPSA: 99.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.71
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1-oxopent-4-en-2-yl]carbamate;ethane;molecular hydrogen?

The IUPAC name of benzyl N-[(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1-oxopent-4-en-2-yl]carbamate;ethane;molecular hydrogen (CID 142558278) is benzyl N-[(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1-oxopent-4-en-2-yl]carbamate;ethane;molecular hydrogen.

What is the SMILES notation for benzyl N-[(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1-oxopent-4-en-2-yl]carbamate;ethane;molecular hydrogen?

The canonical SMILES for benzyl N-[(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1-oxopent-4-en-2-yl]carbamate;ethane;molecular hydrogen is C=C(C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)c1nc2c(F)cccc2[nH]1)N1CCCC[C@@H]1C.CC.[H][H].[H][H].

What is the InChIKey of benzyl N-[(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1-oxopent-4-en-2-yl]carbamate;ethane;molecular hydrogen?

The InChIKey is BUDUJCGGAVUPLY-WZQHHGJZSA-N. The full InChI is InChI=1S/C28H34FN5O3.C2H6.2H2/c1-18-10-7-8-15-34(18)19(2)16-24(32-28(36)37-17-21-11-5-4-6-12-21)27(35)30-20(3)26-31-23-14-9-13-22(29)25(23)33-26;1-2;;/h4-6,9,11-14,18,20,24H,2,7-8,10,15-17H2,1,3H3,(H,30,35)(H,31,33)(H,32,36);1-2H3;2*1H/t18-,20-,24-;;;/m0.../s1.

What are the key properties of benzyl N-[(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1-oxopent-4-en-2-yl]carbamate;ethane;molecular hydrogen?

benzyl N-[(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1-oxopent-4-en-2-yl]carbamate;ethane;molecular hydrogen has a molecular weight of 541.71 g/mol, XLogP of 6.47, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1-oxopent-4-en-2-yl]carbamate;ethane;molecular hydrogen is sourced from PubChem (CID 142558278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).