N-[1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxo-4-(2-phenylpyrrolidin-1-yl)butan-2-yl]-2-oxaspiro[3.3]heptane-6-carboxamide

C30H34FN5O4 — CID 155164631

About N-[1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxo-4-(2-phenylpyrrolidin-1-yl)butan-2-yl]-2-oxaspiro[3.3]heptane-6-carboxamide

N-[1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxo-4-(2-phenylpyrrolidin-1-yl)butan-2-yl]-2-oxaspiro[3.3]heptane-6-carboxamide (PubChem CID 155164631) has the molecular formula C30H34FN5O4 and a molecular weight of 547.63 g/mol. Its IUPAC name is N-[1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxo-4-(2-phenylpyrrolidin-1-yl)butan-2-yl]-2-oxaspiro[3.3]heptane-6-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxo-4-(2-phenylpyrrolidin-1-yl)butan-2-yl]-2-oxaspiro[3.3]heptane-6-carboxamide
• PubChem CID: 155164631
• Molecular Formula: C30H34FN5O4
• Molecular Weight: 547.63 g/mol
• Exact Mass: 547.26
• IUPAC Name: N-[1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxo-4-(2-phenylpyrrolidin-1-yl)butan-2-yl]-2-oxaspiro[3.3]heptane-6-carboxamide
• SMILES: C[C@H](NC(=O)C(CC(=O)N1CCCC1c1ccccc1)NC(=O)C1CC2(COC2)C1)c1nc2c(F)cccc2[nH]1
• InChI: InChI=1S/C30H34FN5O4/c1-18(27-33-22-10-5-9-21(31)26(22)35-27)32-29(39)23(34-28(38)20-14-30(15-20)16-40-17-30)13-25(37)36-12-6-11-24(36)19-7-3-2-4-8-19/h2-5,7-10,18,20,23-24H,6,11-17H2,1H3,(H,32,39)(H,33,35)(H,34,38)/t18-,23?,24?/m0/s1
• InChIKey: KTRCTAFKSSWCEZ-BIOCXDLKSA-N
• XLogP: 3.54
• TPSA: 116.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.63
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxo-4-(2-phenylpyrrolidin-1-yl)butan-2-yl]-2-oxaspiro[3.3]heptane-6-carboxamide?

The IUPAC name of N-[1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxo-4-(2-phenylpyrrolidin-1-yl)butan-2-yl]-2-oxaspiro[3.3]heptane-6-carboxamide (CID 155164631) is N-[1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxo-4-(2-phenylpyrrolidin-1-yl)butan-2-yl]-2-oxaspiro[3.3]heptane-6-carboxamide.

What is the SMILES notation for N-[1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxo-4-(2-phenylpyrrolidin-1-yl)butan-2-yl]-2-oxaspiro[3.3]heptane-6-carboxamide?

The canonical SMILES for N-[1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxo-4-(2-phenylpyrrolidin-1-yl)butan-2-yl]-2-oxaspiro[3.3]heptane-6-carboxamide is C[C@H](NC(=O)C(CC(=O)N1CCCC1c1ccccc1)NC(=O)C1CC2(COC2)C1)c1nc2c(F)cccc2[nH]1.

What is the InChIKey of N-[1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxo-4-(2-phenylpyrrolidin-1-yl)butan-2-yl]-2-oxaspiro[3.3]heptane-6-carboxamide?

The InChIKey is KTRCTAFKSSWCEZ-BIOCXDLKSA-N. The full InChI is InChI=1S/C30H34FN5O4/c1-18(27-33-22-10-5-9-21(31)26(22)35-27)32-29(39)23(34-28(38)20-14-30(15-20)16-40-17-30)13-25(37)36-12-6-11-24(36)19-7-3-2-4-8-19/h2-5,7-10,18,20,23-24H,6,11-17H2,1H3,(H,32,39)(H,33,35)(H,34,38)/t18-,23?,24?/m0/s1.

What are the key properties of N-[1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxo-4-(2-phenylpyrrolidin-1-yl)butan-2-yl]-2-oxaspiro[3.3]heptane-6-carboxamide?

N-[1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxo-4-(2-phenylpyrrolidin-1-yl)butan-2-yl]-2-oxaspiro[3.3]heptane-6-carboxamide has a molecular weight of 547.63 g/mol, XLogP of 3.54, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxo-4-(2-phenylpyrrolidin-1-yl)butan-2-yl]-2-oxaspiro[3.3]heptane-6-carboxamide is sourced from PubChem (CID 155164631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).