N-[(1S)-3-[1'-(oxan-4-ylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]-3-oxocyclopentane-1-carboxamide

C33H48N4O4 — CID 58248197

About N-[(1S)-3-[1'-(oxan-4-ylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]-3-oxocyclopentane-1-carboxamide

N-[(1S)-3-[1'-(oxan-4-ylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]-3-oxocyclopentane-1-carboxamide (PubChem CID 58248197) has the molecular formula C33H48N4O4 and a molecular weight of 564.77 g/mol. Its IUPAC name is N-[(1S)-3-[1'-(oxan-4-ylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]-3-oxocyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-3-[1'-(oxan-4-ylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]-3-oxocyclopentane-1-carboxamide
• PubChem CID: 58248197
• Molecular Formula: C33H48N4O4
• Molecular Weight: 564.77 g/mol
• Exact Mass: 564.37
• IUPAC Name: N-[(1S)-3-[1'-(oxan-4-ylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]-3-oxocyclopentane-1-carboxamide
• SMILES: CC(C)N1C(=O)N(CC2CCOCC2)CC12CC1CCC(C2)N1CC[C@H](NC(=O)C1CCC(=O)C1)c1ccccc1
• InChI: InChI=1S/C33H48N4O4/c1-23(2)37-32(40)35(21-24-13-16-41-17-14-24)22-33(37)19-27-9-10-28(20-33)36(27)15-12-30(25-6-4-3-5-7-25)34-31(39)26-8-11-29(38)18-26/h3-7,23-24,26-28,30H,8-22H2,1-2H3,(H,34,39)/t26?,27?,28?,30-,33?/m0/s1
• InChIKey: JYSBGBFCTQSIIV-ABGJUDAZSA-N
• XLogP: 4.54
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.77
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[1'-(oxan-4-ylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]-3-oxocyclopentane-1-carboxamide?

The IUPAC name of N-[(1S)-3-[1'-(oxan-4-ylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]-3-oxocyclopentane-1-carboxamide (CID 58248197) is N-[(1S)-3-[1'-(oxan-4-ylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]-3-oxocyclopentane-1-carboxamide.

What is the SMILES notation for N-[(1S)-3-[1'-(oxan-4-ylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]-3-oxocyclopentane-1-carboxamide?

The canonical SMILES for N-[(1S)-3-[1'-(oxan-4-ylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]-3-oxocyclopentane-1-carboxamide is CC(C)N1C(=O)N(CC2CCOCC2)CC12CC1CCC(C2)N1CC[C@H](NC(=O)C1CCC(=O)C1)c1ccccc1.

What is the InChIKey of N-[(1S)-3-[1'-(oxan-4-ylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]-3-oxocyclopentane-1-carboxamide?

The InChIKey is JYSBGBFCTQSIIV-ABGJUDAZSA-N. The full InChI is InChI=1S/C33H48N4O4/c1-23(2)37-32(40)35(21-24-13-16-41-17-14-24)22-33(37)19-27-9-10-28(20-33)36(27)15-12-30(25-6-4-3-5-7-25)34-31(39)26-8-11-29(38)18-26/h3-7,23-24,26-28,30H,8-22H2,1-2H3,(H,34,39)/t26?,27?,28?,30-,33?/m0/s1.

What are the key properties of N-[(1S)-3-[1'-(oxan-4-ylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]-3-oxocyclopentane-1-carboxamide?

N-[(1S)-3-[1'-(oxan-4-ylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]-3-oxocyclopentane-1-carboxamide has a molecular weight of 564.77 g/mol, XLogP of 4.54, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-3-[1'-(oxan-4-ylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]-3-oxocyclopentane-1-carboxamide is sourced from PubChem (CID 58248197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).