benzyl 4-amino-7-[[(2S)-3,3-dicyclopropyl-2-[(2-ethylpyrazole-3-carbonyl)amino]propanoyl]amino]-6-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate

C36H43FN6O5 — CID 178030786

About benzyl 4-amino-7-[[(2S)-3,3-dicyclopropyl-2-[(2-ethylpyrazole-3-carbonyl)amino]propanoyl]amino]-6-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate

benzyl 4-amino-7-[[(2S)-3,3-dicyclopropyl-2-[(2-ethylpyrazole-3-carbonyl)amino]propanoyl]amino]-6-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate (PubChem CID 178030786) has the molecular formula C36H43FN6O5 and a molecular weight of 658.78 g/mol. Its IUPAC name is benzyl 4-amino-7-[[(2S)-3,3-dicyclopropyl-2-[(2-ethylpyrazole-3-carbonyl)amino]propanoyl]amino]-6-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-amino-7-[[(2S)-3,3-dicyclopropyl-2-[(2-ethylpyrazole-3-carbonyl)amino]propanoyl]amino]-6-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
• PubChem CID: 178030786
• Molecular Formula: C36H43FN6O5
• Molecular Weight: 658.78 g/mol
• Exact Mass: 658.33
• IUPAC Name: benzyl 4-amino-7-[[(2S)-3,3-dicyclopropyl-2-[(2-ethylpyrazole-3-carbonyl)amino]propanoyl]amino]-6-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
• SMILES: CCn1nccc1C(=O)N[C@H](C(=O)Nc1cc2c(cc1F)C(N)CC1(CCN(C(=O)OCc3ccccc3)CC1)O2)C(C1CC1)C1CC1
• InChI: InChI=1S/C36H43FN6O5/c1-2-43-29(12-15-39-43)33(44)41-32(31(23-8-9-23)24-10-11-24)34(45)40-28-19-30-25(18-26(28)37)27(38)20-36(48-30)13-16-42(17-14-36)35(46)47-21-22-6-4-3-5-7-22/h3-7,12,15,18-19,23-24,27,31-32H,2,8-11,13-14,16-17,20-21,38H2,1H3,(H,40,45)(H,41,44)/t27?,32-/m0/s1
• InChIKey: LXTUHAFAKQTFDP-YCUNKVRLSA-N
• XLogP: 5.17
• TPSA: 140.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.78
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl 4-amino-7-[[(2S)-3,3-dicyclopropyl-2-[(2-ethylpyrazole-3-carbonyl)amino]propanoyl]amino]-6-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?

The IUPAC name of benzyl 4-amino-7-[[(2S)-3,3-dicyclopropyl-2-[(2-ethylpyrazole-3-carbonyl)amino]propanoyl]amino]-6-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate (CID 178030786) is benzyl 4-amino-7-[[(2S)-3,3-dicyclopropyl-2-[(2-ethylpyrazole-3-carbonyl)amino]propanoyl]amino]-6-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate.

What is the SMILES notation for benzyl 4-amino-7-[[(2S)-3,3-dicyclopropyl-2-[(2-ethylpyrazole-3-carbonyl)amino]propanoyl]amino]-6-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?

The canonical SMILES for benzyl 4-amino-7-[[(2S)-3,3-dicyclopropyl-2-[(2-ethylpyrazole-3-carbonyl)amino]propanoyl]amino]-6-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate is CCn1nccc1C(=O)N[C@H](C(=O)Nc1cc2c(cc1F)C(N)CC1(CCN(C(=O)OCc3ccccc3)CC1)O2)C(C1CC1)C1CC1.

What is the InChIKey of benzyl 4-amino-7-[[(2S)-3,3-dicyclopropyl-2-[(2-ethylpyrazole-3-carbonyl)amino]propanoyl]amino]-6-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?

The InChIKey is LXTUHAFAKQTFDP-YCUNKVRLSA-N. The full InChI is InChI=1S/C36H43FN6O5/c1-2-43-29(12-15-39-43)33(44)41-32(31(23-8-9-23)24-10-11-24)34(45)40-28-19-30-25(18-26(28)37)27(38)20-36(48-30)13-16-42(17-14-36)35(46)47-21-22-6-4-3-5-7-22/h3-7,12,15,18-19,23-24,27,31-32H,2,8-11,13-14,16-17,20-21,38H2,1H3,(H,40,45)(H,41,44)/t27?,32-/m0/s1.

What are the key properties of benzyl 4-amino-7-[[(2S)-3,3-dicyclopropyl-2-[(2-ethylpyrazole-3-carbonyl)amino]propanoyl]amino]-6-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?

benzyl 4-amino-7-[[(2S)-3,3-dicyclopropyl-2-[(2-ethylpyrazole-3-carbonyl)amino]propanoyl]amino]-6-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate has a molecular weight of 658.78 g/mol, XLogP of 5.17, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-amino-7-[[(2S)-3,3-dicyclopropyl-2-[(2-ethylpyrazole-3-carbonyl)amino]propanoyl]amino]-6-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 178030786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).