3-[[4-[(1R)-1-[2-(3,5-dichlorophenyl)-7-methyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid

C27H29Cl2N3O4 — CID 58352845

About 3-[[4-[(1R)-1-[2-(3,5-dichlorophenyl)-7-methyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid

3-[[4-[(1R)-1-[2-(3,5-dichlorophenyl)-7-methyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid (PubChem CID 58352845) has the molecular formula C27H29Cl2N3O4 and a molecular weight of 530.45 g/mol. Its IUPAC name is 3-[[4-[(1R)-1-[2-(3,5-dichlorophenyl)-7-methyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[(1R)-1-[2-(3,5-dichlorophenyl)-7-methyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid
• PubChem CID: 58352845
• Molecular Formula: C27H29Cl2N3O4
• Molecular Weight: 530.45 g/mol
• Exact Mass: 529.15
• IUPAC Name: 3-[[4-[(1R)-1-[2-(3,5-dichlorophenyl)-7-methyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid
• SMILES: CC1CCCC2(C1)N=C(c1cc(Cl)cc(Cl)c1)C(=O)N2[C@H](C)c1ccc(C(=O)NCCC(=O)O)cc1
• InChI: InChI=1S/C27H29Cl2N3O4/c1-16-4-3-10-27(15-16)31-24(20-12-21(28)14-22(29)13-20)26(36)32(27)17(2)18-5-7-19(8-6-18)25(35)30-11-9-23(33)34/h5-8,12-14,16-17H,3-4,9-11,15H2,1-2H3,(H,30,35)(H,33,34)/t16?,17-,27?/m1/s1
• InChIKey: QRBKMVMXAGPTRJ-XCVSSFDLSA-N
• XLogP: 5.50
• TPSA: 99.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.45
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(1R)-1-[2-(3,5-dichlorophenyl)-7-methyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[(1R)-1-[2-(3,5-dichlorophenyl)-7-methyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid (CID 58352845) is 3-[[4-[(1R)-1-[2-(3,5-dichlorophenyl)-7-methyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[(1R)-1-[2-(3,5-dichlorophenyl)-7-methyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[(1R)-1-[2-(3,5-dichlorophenyl)-7-methyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid is CC1CCCC2(C1)N=C(c1cc(Cl)cc(Cl)c1)C(=O)N2[C@H](C)c1ccc(C(=O)NCCC(=O)O)cc1.

What is the InChIKey of 3-[[4-[(1R)-1-[2-(3,5-dichlorophenyl)-7-methyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid?

The InChIKey is QRBKMVMXAGPTRJ-XCVSSFDLSA-N. The full InChI is InChI=1S/C27H29Cl2N3O4/c1-16-4-3-10-27(15-16)31-24(20-12-21(28)14-22(29)13-20)26(36)32(27)17(2)18-5-7-19(8-6-18)25(35)30-11-9-23(33)34/h5-8,12-14,16-17H,3-4,9-11,15H2,1-2H3,(H,30,35)(H,33,34)/t16?,17-,27?/m1/s1.

What are the key properties of 3-[[4-[(1R)-1-[2-(3,5-dichlorophenyl)-7-methyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid?

3-[[4-[(1R)-1-[2-(3,5-dichlorophenyl)-7-methyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid has a molecular weight of 530.45 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(1R)-1-[2-(3,5-dichlorophenyl)-7-methyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 58352845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).