1-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]-2-phenylcyclopropane-1-carboxamide

C30H36FN5O3 — CID 155622347

About 1-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]-2-phenylcyclopropane-1-carboxamide

1-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]-2-phenylcyclopropane-1-carboxamide (PubChem CID 155622347) has the molecular formula C30H36FN5O3 and a molecular weight of 533.65 g/mol. Its IUPAC name is 1-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]-2-phenylcyclopropane-1-carboxamide
• PubChem CID: 155622347
• Molecular Formula: C30H36FN5O3
• Molecular Weight: 533.65 g/mol
• Exact Mass: 533.28
• IUPAC Name: 1-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]-2-phenylcyclopropane-1-carboxamide
• SMILES: CC[C@H]1CCCCN1C(=O)CC(C(=O)N[C@@H](C)c1nc2c(F)cccc2[nH]1)C1(C(N)=O)CC1c1ccccc1
• InChI: InChI=1S/C30H36FN5O3/c1-3-20-12-7-8-15-36(20)25(37)16-21(30(29(32)39)17-22(30)19-10-5-4-6-11-19)28(38)33-18(2)27-34-24-14-9-13-23(31)26(24)35-27/h4-6,9-11,13-14,18,20-22H,3,7-8,12,15-17H2,1-2H3,(H2,32,39)(H,33,38)(H,34,35)/t18-,20-,21?,22?,30?/m0/s1
• InChIKey: JDCLIQLMTVVWRO-CEFFVYKTSA-N
• XLogP: 4.34
• TPSA: 121.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.65
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]-2-phenylcyclopropane-1-carboxamide?

The IUPAC name of 1-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]-2-phenylcyclopropane-1-carboxamide (CID 155622347) is 1-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]-2-phenylcyclopropane-1-carboxamide.

What is the SMILES notation for 1-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]-2-phenylcyclopropane-1-carboxamide?

The canonical SMILES for 1-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]-2-phenylcyclopropane-1-carboxamide is CC[C@H]1CCCCN1C(=O)CC(C(=O)N[C@@H](C)c1nc2c(F)cccc2[nH]1)C1(C(N)=O)CC1c1ccccc1.

What is the InChIKey of 1-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]-2-phenylcyclopropane-1-carboxamide?

The InChIKey is JDCLIQLMTVVWRO-CEFFVYKTSA-N. The full InChI is InChI=1S/C30H36FN5O3/c1-3-20-12-7-8-15-36(20)25(37)16-21(30(29(32)39)17-22(30)19-10-5-4-6-11-19)28(38)33-18(2)27-34-24-14-9-13-23(31)26(24)35-27/h4-6,9-11,13-14,18,20-22H,3,7-8,12,15-17H2,1-2H3,(H2,32,39)(H,33,38)(H,34,35)/t18-,20-,21?,22?,30?/m0/s1.

What are the key properties of 1-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]-2-phenylcyclopropane-1-carboxamide?

1-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 533.65 g/mol, XLogP of 4.34, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 155622347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).