N-[(2S)-4-(2-cyclopropylpyrrolidin-1-yl)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]oxane-4-carboxamide

C26H34FN5O4 — CID 155179467

About N-[(2S)-4-(2-cyclopropylpyrrolidin-1-yl)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]oxane-4-carboxamide

N-[(2S)-4-(2-cyclopropylpyrrolidin-1-yl)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]oxane-4-carboxamide (PubChem CID 155179467) has the molecular formula C26H34FN5O4 and a molecular weight of 499.59 g/mol. Its IUPAC name is N-[(2S)-4-(2-cyclopropylpyrrolidin-1-yl)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]oxane-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-4-(2-cyclopropylpyrrolidin-1-yl)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]oxane-4-carboxamide
• PubChem CID: 155179467
• Molecular Formula: C26H34FN5O4
• Molecular Weight: 499.59 g/mol
• Exact Mass: 499.26
• IUPAC Name: N-[(2S)-4-(2-cyclopropylpyrrolidin-1-yl)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]oxane-4-carboxamide
• SMILES: C[C@H](NC(=O)[C@H](CC(=O)N1CCCC1C1CC1)NC(=O)C1CCOCC1)c1nc2c(F)cccc2[nH]1
• InChI: InChI=1S/C26H34FN5O4/c1-15(24-29-19-5-2-4-18(27)23(19)31-24)28-26(35)20(30-25(34)17-9-12-36-13-10-17)14-22(33)32-11-3-6-21(32)16-7-8-16/h2,4-5,15-17,20-21H,3,6-14H2,1H3,(H,28,35)(H,29,31)(H,30,34)/t15-,20-,21?/m0/s1
• InChIKey: OANGTZRVKGNMBI-XABNSEFBSA-N
• XLogP: 2.58
• TPSA: 116.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.59
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-4-(2-cyclopropylpyrrolidin-1-yl)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]oxane-4-carboxamide (CID 155179467) is N-[(2S)-4-(2-cyclopropylpyrrolidin-1-yl)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]oxane-4-carboxamide.

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

The canonical SMILES for N-[(2S)-4-(2-cyclopropylpyrrolidin-1-yl)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]oxane-4-carboxamide is C[C@H](NC(=O)[C@H](CC(=O)N1CCCC1C1CC1)NC(=O)C1CCOCC1)c1nc2c(F)cccc2[nH]1.

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

The InChIKey is OANGTZRVKGNMBI-XABNSEFBSA-N. The full InChI is InChI=1S/C26H34FN5O4/c1-15(24-29-19-5-2-4-18(27)23(19)31-24)28-26(35)20(30-25(34)17-9-12-36-13-10-17)14-22(33)32-11-3-6-21(32)16-7-8-16/h2,4-5,15-17,20-21H,3,6-14H2,1H3,(H,28,35)(H,29,31)(H,30,34)/t15-,20-,21?/m0/s1.

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

N-[(2S)-4-(2-cyclopropylpyrrolidin-1-yl)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]oxane-4-carboxamide has a molecular weight of 499.59 g/mol, XLogP of 2.58, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-4-(2-cyclopropylpyrrolidin-1-yl)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]oxane-4-carboxamide is sourced from PubChem (CID 155179467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).