3-[[4-[(1R)-1-[2-[2-fluoro-3-(iodomethyl)phenyl]-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid

C30H35FIN3O4 — CID 89398969

About 3-[[4-[(1R)-1-[2-[2-fluoro-3-(iodomethyl)phenyl]-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid

3-[[4-[(1R)-1-[2-[2-fluoro-3-(iodomethyl)phenyl]-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid (PubChem CID 89398969) has the molecular formula C30H35FIN3O4 and a molecular weight of 647.53 g/mol. Its IUPAC name is 3-[[4-[(1R)-1-[2-[2-fluoro-3-(iodomethyl)phenyl]-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[(1R)-1-[2-[2-fluoro-3-(iodomethyl)phenyl]-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid
• PubChem CID: 89398969
• Molecular Formula: C30H35FIN3O4
• Molecular Weight: 647.53 g/mol
• Exact Mass: 647.17
• IUPAC Name: 3-[[4-[(1R)-1-[2-[2-fluoro-3-(iodomethyl)phenyl]-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid
• SMILES: CC(C)C1CCC2(CC1)N=C(c1cccc(CI)c1F)C(=O)N2[C@H](C)c1ccc(C(=O)NCCC(=O)O)cc1
• InChI: InChI=1S/C30H35FIN3O4/c1-18(2)20-11-14-30(15-12-20)34-27(24-6-4-5-23(17-32)26(24)31)29(39)35(30)19(3)21-7-9-22(10-8-21)28(38)33-16-13-25(36)37/h4-10,18-20H,11-17H2,1-3H3,(H,33,38)(H,36,37)/t19-,20?,30?/m1/s1
• InChIKey: FSTTZPQQXXZPQM-BYIWRISSSA-N
• XLogP: 5.90
• TPSA: 99.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.53
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(1R)-1-[2-[2-fluoro-3-(iodomethyl)phenyl]-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[(1R)-1-[2-[2-fluoro-3-(iodomethyl)phenyl]-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid (CID 89398969) is 3-[[4-[(1R)-1-[2-[2-fluoro-3-(iodomethyl)phenyl]-3-oxo-8-propan-2-yl-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-[2-fluoro-3-(iodomethyl)phenyl]-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[(1R)-1-[2-[2-fluoro-3-(iodomethyl)phenyl]-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid is CC(C)C1CCC2(CC1)N=C(c1cccc(CI)c1F)C(=O)N2[C@H](C)c1ccc(C(=O)NCCC(=O)O)cc1.

What is the InChIKey of 3-[[4-[(1R)-1-[2-[2-fluoro-3-(iodomethyl)phenyl]-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid?

The InChIKey is FSTTZPQQXXZPQM-BYIWRISSSA-N. The full InChI is InChI=1S/C30H35FIN3O4/c1-18(2)20-11-14-30(15-12-20)34-27(24-6-4-5-23(17-32)26(24)31)29(39)35(30)19(3)21-7-9-22(10-8-21)28(38)33-16-13-25(36)37/h4-10,18-20H,11-17H2,1-3H3,(H,33,38)(H,36,37)/t19-,20?,30?/m1/s1.

What are the key properties of 3-[[4-[(1R)-1-[2-[2-fluoro-3-(iodomethyl)phenyl]-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid?

3-[[4-[(1R)-1-[2-[2-fluoro-3-(iodomethyl)phenyl]-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid has a molecular weight of 647.53 g/mol, XLogP of 5.90, 9 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-[2-fluoro-3-(iodomethyl)phenyl]-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 89398969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).