methyl N-[(2S)-1-[(6S)-6-[5-(6-bromonaphthalen-2-yl)-4,5-dihydro-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C26H31BrN4O3 — CID 67992890

About methyl N-[(2S)-1-[(6S)-6-[5-(6-bromonaphthalen-2-yl)-4,5-dihydro-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(6S)-6-[5-(6-bromonaphthalen-2-yl)-4,5-dihydro-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 67992890) has the molecular formula C26H31BrN4O3 and a molecular weight of 527.46 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(6S)-6-[5-(6-bromonaphthalen-2-yl)-4,5-dihydro-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(6S)-6-[5-(6-bromonaphthalen-2-yl)-4,5-dihydro-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 67992890
• Molecular Formula: C26H31BrN4O3
• Molecular Weight: 527.46 g/mol
• Exact Mass: 526.16
• IUPAC Name: methyl N-[(2S)-1-[(6S)-6-[5-(6-bromonaphthalen-2-yl)-4,5-dihydro-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1C1=NCC(c2ccc3cc(Br)ccc3c2)N1)C(C)C
• InChI: InChI=1S/C26H31BrN4O3/c1-15(2)22(30-25(33)34-3)24(32)31-14-26(8-9-26)12-21(31)23-28-13-20(29-23)18-5-4-17-11-19(27)7-6-16(17)10-18/h4-7,10-11,15,20-22H,8-9,12-14H2,1-3H3,(H,28,29)(H,30,33)/t20?,21-,22-/m0/s1
• InChIKey: FQKPPUHRGGMMIA-QIFDKBNDSA-N
• XLogP: 4.41
• TPSA: 83.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.46
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(6S)-6-[5-(6-bromonaphthalen-2-yl)-4,5-dihydro-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(6S)-6-[5-(6-bromonaphthalen-2-yl)-4,5-dihydro-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 67992890) is methyl N-[(2S)-1-[(6S)-6-[5-(6-bromonaphthalen-2-yl)-4,5-dihydro-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(6S)-6-[5-(6-bromonaphthalen-2-yl)-4,5-dihydro-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(6S)-6-[5-(6-bromonaphthalen-2-yl)-4,5-dihydro-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1C1=NCC(c2ccc3cc(Br)ccc3c2)N1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(6S)-6-[5-(6-bromonaphthalen-2-yl)-4,5-dihydro-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is FQKPPUHRGGMMIA-QIFDKBNDSA-N. The full InChI is InChI=1S/C26H31BrN4O3/c1-15(2)22(30-25(33)34-3)24(32)31-14-26(8-9-26)12-21(31)23-28-13-20(29-23)18-5-4-17-11-19(27)7-6-16(17)10-18/h4-7,10-11,15,20-22H,8-9,12-14H2,1-3H3,(H,28,29)(H,30,33)/t20?,21-,22-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(6S)-6-[5-(6-bromonaphthalen-2-yl)-4,5-dihydro-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(6S)-6-[5-(6-bromonaphthalen-2-yl)-4,5-dihydro-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 527.46 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(6S)-6-[5-(6-bromonaphthalen-2-yl)-4,5-dihydro-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 67992890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).