1-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]-3,3-dimethylcyclobutane-1-carboxamide

C27H38FN5O3 — CID 155622253

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]-3,3-dimethylcyclobutane-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]-3,3-dimethylcyclobutane-1-carboxamide (PubChem CID 155622253) has the molecular formula C27H38FN5O3 and a molecular weight of 499.63 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]-3,3-dimethylcyclobutane-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]-3,3-dimethylcyclobutane-1-carboxamide
• PubChem CID: 155622253
• Molecular Formula: C27H38FN5O3
• Molecular Weight: 499.63 g/mol
• Exact Mass: 499.30
• 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]-3,3-dimethylcyclobutane-1-carboxamide
• SMILES: CC[C@H]1CCCCN1C(=O)C[C@H](C(=O)N[C@@H](C)c1nc2c(F)cccc2[nH]1)C1(C(N)=O)CC(C)(C)C1
• InChI: InChI=1S/C27H38FN5O3/c1-5-17-9-6-7-12-33(17)21(34)13-18(27(25(29)36)14-26(3,4)15-27)24(35)30-16(2)23-31-20-11-8-10-19(28)22(20)32-23/h8,10-11,16-18H,5-7,9,12-15H2,1-4H3,(H2,29,36)(H,30,35)(H,31,32)/t16-,17-,18+/m0/s1
• InChIKey: ZFADGKXPLHSIAK-OKZBNKHCSA-N
• XLogP: 3.97
• TPSA: 121.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.63
LogP ≤ 5	3.97
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]-3,3-dimethylcyclobutane-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]-3,3-dimethylcyclobutane-1-carboxamide (CID 155622253) 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]-3,3-dimethylcyclobutane-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]-3,3-dimethylcyclobutane-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]-3,3-dimethylcyclobutane-1-carboxamide is CC[C@H]1CCCCN1C(=O)C[C@H](C(=O)N[C@@H](C)c1nc2c(F)cccc2[nH]1)C1(C(N)=O)CC(C)(C)C1.

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]-3,3-dimethylcyclobutane-1-carboxamide?

The InChIKey is ZFADGKXPLHSIAK-OKZBNKHCSA-N. The full InChI is InChI=1S/C27H38FN5O3/c1-5-17-9-6-7-12-33(17)21(34)13-18(27(25(29)36)14-26(3,4)15-27)24(35)30-16(2)23-31-20-11-8-10-19(28)22(20)32-23/h8,10-11,16-18H,5-7,9,12-15H2,1-4H3,(H2,29,36)(H,30,35)(H,31,32)/t16-,17-,18+/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]-3,3-dimethylcyclobutane-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]-3,3-dimethylcyclobutane-1-carboxamide has a molecular weight of 499.63 g/mol, XLogP of 3.97, 8 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]-3,3-dimethylcyclobutane-1-carboxamide is sourced from PubChem (CID 155622253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).