ethyl 2-[3-[2-[(1S)-1-[[(2S)-6-ethyl-6-azaspiro[2.5]octane-2-carbonyl]amino]-7-oxononyl]-1H-imidazol-5-yl]-4-methoxyphenyl]cyclopropane-1-carboxylate

C35H50N4O5 — CID 162669903

About ethyl 2-[3-[2-[(1S)-1-[[(2S)-6-ethyl-6-azaspiro[2.5]octane-2-carbonyl]amino]-7-oxononyl]-1H-imidazol-5-yl]-4-methoxyphenyl]cyclopropane-1-carboxylate

ethyl 2-[3-[2-[(1S)-1-[[(2S)-6-ethyl-6-azaspiro[2.5]octane-2-carbonyl]amino]-7-oxononyl]-1H-imidazol-5-yl]-4-methoxyphenyl]cyclopropane-1-carboxylate (PubChem CID 162669903) has the molecular formula C35H50N4O5 and a molecular weight of 606.81 g/mol. Its IUPAC name is ethyl 2-[3-[2-[(1S)-1-[[(2S)-6-ethyl-6-azaspiro[2.5]octane-2-carbonyl]amino]-7-oxononyl]-1H-imidazol-5-yl]-4-methoxyphenyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[3-[2-[(1S)-1-[[(2S)-6-ethyl-6-azaspiro[2.5]octane-2-carbonyl]amino]-7-oxononyl]-1H-imidazol-5-yl]-4-methoxyphenyl]cyclopropane-1-carboxylate
• PubChem CID: 162669903
• Molecular Formula: C35H50N4O5
• Molecular Weight: 606.81 g/mol
• Exact Mass: 606.38
• IUPAC Name: ethyl 2-[3-[2-[(1S)-1-[[(2S)-6-ethyl-6-azaspiro[2.5]octane-2-carbonyl]amino]-7-oxononyl]-1H-imidazol-5-yl]-4-methoxyphenyl]cyclopropane-1-carboxylate
• SMILES: CCOC(=O)C1CC1c1ccc(OC)c(-c2cnc([C@H](CCCCCC(=O)CC)NC(=O)[C@H]3CC34CCN(CC)CC4)[nH]2)c1
• InChI: InChI=1S/C35H50N4O5/c1-5-24(40)11-9-8-10-12-29(38-33(41)28-21-35(28)15-17-39(6-2)18-16-35)32-36-22-30(37-32)27-19-23(13-14-31(27)43-4)25-20-26(25)34(42)44-7-3/h13-14,19,22,25-26,28-29H,5-12,15-18,20-21H2,1-4H3,(H,36,37)(H,38,41)/t25?,26?,28-,29+/m1/s1
• InChIKey: MFQKPONBGXPIKR-HXLGALSQSA-N
• XLogP: 5.96
• TPSA: 113.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.81
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[2-[(1S)-1-[[(2S)-6-ethyl-6-azaspiro[2.5]octane-2-carbonyl]amino]-7-oxononyl]-1H-imidazol-5-yl]-4-methoxyphenyl]cyclopropane-1-carboxylate?

The IUPAC name of ethyl 2-[3-[2-[(1S)-1-[[(2S)-6-ethyl-6-azaspiro[2.5]octane-2-carbonyl]amino]-7-oxononyl]-1H-imidazol-5-yl]-4-methoxyphenyl]cyclopropane-1-carboxylate (CID 162669903) is ethyl 2-[3-[2-[(1S)-1-[[(2S)-6-ethyl-6-azaspiro[2.5]octane-2-carbonyl]amino]-7-oxononyl]-1H-imidazol-5-yl]-4-methoxyphenyl]cyclopropane-1-carboxylate.

What is the SMILES notation for ethyl 2-[3-[2-[(1S)-1-[[(2S)-6-ethyl-6-azaspiro[2.5]octane-2-carbonyl]amino]-7-oxononyl]-1H-imidazol-5-yl]-4-methoxyphenyl]cyclopropane-1-carboxylate?

The canonical SMILES for ethyl 2-[3-[2-[(1S)-1-[[(2S)-6-ethyl-6-azaspiro[2.5]octane-2-carbonyl]amino]-7-oxononyl]-1H-imidazol-5-yl]-4-methoxyphenyl]cyclopropane-1-carboxylate is CCOC(=O)C1CC1c1ccc(OC)c(-c2cnc([C@H](CCCCCC(=O)CC)NC(=O)[C@H]3CC34CCN(CC)CC4)[nH]2)c1.

What is the InChIKey of ethyl 2-[3-[2-[(1S)-1-[[(2S)-6-ethyl-6-azaspiro[2.5]octane-2-carbonyl]amino]-7-oxononyl]-1H-imidazol-5-yl]-4-methoxyphenyl]cyclopropane-1-carboxylate?

The InChIKey is MFQKPONBGXPIKR-HXLGALSQSA-N. The full InChI is InChI=1S/C35H50N4O5/c1-5-24(40)11-9-8-10-12-29(38-33(41)28-21-35(28)15-17-39(6-2)18-16-35)32-36-22-30(37-32)27-19-23(13-14-31(27)43-4)25-20-26(25)34(42)44-7-3/h13-14,19,22,25-26,28-29H,5-12,15-18,20-21H2,1-4H3,(H,36,37)(H,38,41)/t25?,26?,28-,29+/m1/s1.

What are the key properties of ethyl 2-[3-[2-[(1S)-1-[[(2S)-6-ethyl-6-azaspiro[2.5]octane-2-carbonyl]amino]-7-oxononyl]-1H-imidazol-5-yl]-4-methoxyphenyl]cyclopropane-1-carboxylate?

ethyl 2-[3-[2-[(1S)-1-[[(2S)-6-ethyl-6-azaspiro[2.5]octane-2-carbonyl]amino]-7-oxononyl]-1H-imidazol-5-yl]-4-methoxyphenyl]cyclopropane-1-carboxylate has a molecular weight of 606.81 g/mol, XLogP of 5.96, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[2-[(1S)-1-[[(2S)-6-ethyl-6-azaspiro[2.5]octane-2-carbonyl]amino]-7-oxononyl]-1H-imidazol-5-yl]-4-methoxyphenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 162669903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).