methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-(4-phenylphenyl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate

C29H33N3O3 — CID 161081638

About methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-(4-phenylphenyl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-(4-phenylphenyl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate (PubChem CID 161081638) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-(4-phenylphenyl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-(4-phenylphenyl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate
• PubChem CID: 161081638
• Molecular Formula: C29H33N3O3
• Molecular Weight: 471.60 g/mol
• Exact Mass: 471.25
• IUPAC Name: methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-(4-phenylphenyl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1C1=NC=C(c2ccc(-c3ccccc3)cc2)C1)C(C)C
• InChI: InChI=1S/C29H33N3O3/c1-19(2)26(31-28(34)35-3)27(33)32-18-29(13-14-29)16-25(32)24-15-23(17-30-24)22-11-9-21(10-12-22)20-7-5-4-6-8-20/h4-12,17,19,25-26H,13-16,18H2,1-3H3,(H,31,34)/t25-,26-/m0/s1
• InChIKey: UFZIQFGPNPKUKX-UIOOFZCWSA-N
• XLogP: 5.30
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.60
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-(4-phenylphenyl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-(4-phenylphenyl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate (CID 161081638) is methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-(4-phenylphenyl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-(4-phenylphenyl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-(4-phenylphenyl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1C1=NC=C(c2ccc(-c3ccccc3)cc2)C1)C(C)C.

What is the InChIKey of methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-(4-phenylphenyl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate?

The InChIKey is UFZIQFGPNPKUKX-UIOOFZCWSA-N. The full InChI is InChI=1S/C29H33N3O3/c1-19(2)26(31-28(34)35-3)27(33)32-18-29(13-14-29)16-25(32)24-15-23(17-30-24)22-11-9-21(10-12-22)20-7-5-4-6-8-20/h4-12,17,19,25-26H,13-16,18H2,1-3H3,(H,31,34)/t25-,26-/m0/s1.

What are the key properties of methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-(4-phenylphenyl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate?

methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-(4-phenylphenyl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate has a molecular weight of 471.60 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-(4-phenylphenyl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate is sourced from PubChem (CID 161081638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).