(1S)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]-N-(4-hydroxybutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide;hydrochloride

C33H47ClN4O4 — CID 45263520

About (1S)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]-N-(4-hydroxybutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide;hydrochloride

(1S)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]-N-(4-hydroxybutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide;hydrochloride (PubChem CID 45263520) has the molecular formula C33H47ClN4O4 and a molecular weight of 599.22 g/mol. Its IUPAC name is (1S)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]-N-(4-hydroxybutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: (1S)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]-N-(4-hydroxybutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide;hydrochloride
• PubChem CID: 45263520
• Molecular Formula: C33H47ClN4O4
• Molecular Weight: 599.22 g/mol
• Exact Mass: 598.33
• IUPAC Name: (1S)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]-N-(4-hydroxybutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide;hydrochloride
• SMILES: CC(C)(N)C(=O)N[C@H](CCCc1ccccc1)C(=O)N1CCC2(CC1)C[C@H](C(=O)NCCCCO)c1ccccc12.Cl
• InChI: InChI=1S/C33H46N4O4.ClH/c1-32(2,34)31(41)36-28(16-10-13-24-11-4-3-5-12-24)30(40)37-20-17-33(18-21-37)23-26(25-14-6-7-15-27(25)33)29(39)35-19-8-9-22-38;/h3-7,11-12,14-15,26,28,38H,8-10,13,16-23,34H2,1-2H3,(H,35,39)(H,36,41);1H/t26-,28+;/m0./s1
• InChIKey: MFPSZIWWFVHXNK-DMCZFVKOSA-N
• XLogP: 3.59
• TPSA: 124.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.22
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	4
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 (1S)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]-N-(4-hydroxybutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide;hydrochloride?

The IUPAC name of (1S)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]-N-(4-hydroxybutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide;hydrochloride (CID 45263520) is (1S)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]-N-(4-hydroxybutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide;hydrochloride.

What is the SMILES notation for (1S)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]-N-(4-hydroxybutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide;hydrochloride?

The canonical SMILES for (1S)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]-N-(4-hydroxybutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide;hydrochloride is CC(C)(N)C(=O)N[C@H](CCCc1ccccc1)C(=O)N1CCC2(CC1)C[C@H](C(=O)NCCCCO)c1ccccc12.Cl.

What is the InChIKey of (1S)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]-N-(4-hydroxybutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide;hydrochloride?

The InChIKey is MFPSZIWWFVHXNK-DMCZFVKOSA-N. The full InChI is InChI=1S/C33H46N4O4.ClH/c1-32(2,34)31(41)36-28(16-10-13-24-11-4-3-5-12-24)30(40)37-20-17-33(18-21-37)23-26(25-14-6-7-15-27(25)33)29(39)35-19-8-9-22-38;/h3-7,11-12,14-15,26,28,38H,8-10,13,16-23,34H2,1-2H3,(H,35,39)(H,36,41);1H/t26-,28+;/m0./s1.

What are the key properties of (1S)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]-N-(4-hydroxybutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide;hydrochloride?

(1S)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]-N-(4-hydroxybutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide;hydrochloride has a molecular weight of 599.22 g/mol, XLogP of 3.59, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]-N-(4-hydroxybutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide;hydrochloride is sourced from PubChem (CID 45263520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).