benzyl N-[3-[(3S)-2,5-dioxo-9-(2-phenylethyl)-1,4,9-triazaspiro[5.5]undecan-3-yl]propyl]carbamate;hydrochloride

C27H35ClN4O4 — CID 21064406

About benzyl N-[3-[(3S)-2,5-dioxo-9-(2-phenylethyl)-1,4,9-triazaspiro[5.5]undecan-3-yl]propyl]carbamate;hydrochloride

benzyl N-[3-[(3S)-2,5-dioxo-9-(2-phenylethyl)-1,4,9-triazaspiro[5.5]undecan-3-yl]propyl]carbamate;hydrochloride (PubChem CID 21064406) has the molecular formula C27H35ClN4O4 and a molecular weight of 515.05 g/mol. Its IUPAC name is benzyl N-[3-[(3S)-2,5-dioxo-9-(2-phenylethyl)-1,4,9-triazaspiro[5.5]undecan-3-yl]propyl]carbamate;hydrochloride.

Molecular Properties

• Compound Name: benzyl N-[3-[(3S)-2,5-dioxo-9-(2-phenylethyl)-1,4,9-triazaspiro[5.5]undecan-3-yl]propyl]carbamate;hydrochloride
• PubChem CID: 21064406
• Molecular Formula: C27H35ClN4O4
• Molecular Weight: 515.05 g/mol
• Exact Mass: 514.23
• IUPAC Name: benzyl N-[3-[(3S)-2,5-dioxo-9-(2-phenylethyl)-1,4,9-triazaspiro[5.5]undecan-3-yl]propyl]carbamate;hydrochloride
• SMILES: Cl.O=C(NCCC[C@@H]1NC(=O)C2(CCN(CCc3ccccc3)CC2)NC1=O)OCc1ccccc1
• InChI: InChI=1S/C27H34N4O4.ClH/c32-24-23(12-7-16-28-26(34)35-20-22-10-5-2-6-11-22)29-25(33)27(30-24)14-18-31(19-15-27)17-13-21-8-3-1-4-9-21;/h1-6,8-11,23H,7,12-20H2,(H,28,34)(H,29,33)(H,30,32);1H/t23-;/m0./s1
• InChIKey: SLUWLKYEDYSXSP-BQAIUKQQSA-N
• XLogP: 2.81
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.05
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[(3S)-2,5-dioxo-9-(2-phenylethyl)-1,4,9-triazaspiro[5.5]undecan-3-yl]propyl]carbamate;hydrochloride?

The IUPAC name of benzyl N-[3-[(3S)-2,5-dioxo-9-(2-phenylethyl)-1,4,9-triazaspiro[5.5]undecan-3-yl]propyl]carbamate;hydrochloride (CID 21064406) is benzyl N-[3-[(3S)-2,5-dioxo-9-(2-phenylethyl)-1,4,9-triazaspiro[5.5]undecan-3-yl]propyl]carbamate;hydrochloride.

What is the SMILES notation for benzyl N-[3-[(3S)-2,5-dioxo-9-(2-phenylethyl)-1,4,9-triazaspiro[5.5]undecan-3-yl]propyl]carbamate;hydrochloride?

The canonical SMILES for benzyl N-[3-[(3S)-2,5-dioxo-9-(2-phenylethyl)-1,4,9-triazaspiro[5.5]undecan-3-yl]propyl]carbamate;hydrochloride is Cl.O=C(NCCC[C@@H]1NC(=O)C2(CCN(CCc3ccccc3)CC2)NC1=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[3-[(3S)-2,5-dioxo-9-(2-phenylethyl)-1,4,9-triazaspiro[5.5]undecan-3-yl]propyl]carbamate;hydrochloride?

The InChIKey is SLUWLKYEDYSXSP-BQAIUKQQSA-N. The full InChI is InChI=1S/C27H34N4O4.ClH/c32-24-23(12-7-16-28-26(34)35-20-22-10-5-2-6-11-22)29-25(33)27(30-24)14-18-31(19-15-27)17-13-21-8-3-1-4-9-21;/h1-6,8-11,23H,7,12-20H2,(H,28,34)(H,29,33)(H,30,32);1H/t23-;/m0./s1.

What are the key properties of benzyl N-[3-[(3S)-2,5-dioxo-9-(2-phenylethyl)-1,4,9-triazaspiro[5.5]undecan-3-yl]propyl]carbamate;hydrochloride?

benzyl N-[3-[(3S)-2,5-dioxo-9-(2-phenylethyl)-1,4,9-triazaspiro[5.5]undecan-3-yl]propyl]carbamate;hydrochloride has a molecular weight of 515.05 g/mol, XLogP of 2.81, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[3-[(3S)-2,5-dioxo-9-(2-phenylethyl)-1,4,9-triazaspiro[5.5]undecan-3-yl]propyl]carbamate;hydrochloride is sourced from PubChem (CID 21064406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).