N-[(2S)-1-[(1-aminocyclopropyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-9-cyclopropyl-3,9-diazaspiro[5.5]undecane-3-carboxamide

C27H39F2N5O2 — CID 70309854

About N-[(2S)-1-[(1-aminocyclopropyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-9-cyclopropyl-3,9-diazaspiro[5.5]undecane-3-carboxamide

N-[(2S)-1-[(1-aminocyclopropyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-9-cyclopropyl-3,9-diazaspiro[5.5]undecane-3-carboxamide (PubChem CID 70309854) has the molecular formula C27H39F2N5O2 and a molecular weight of 503.64 g/mol. Its IUPAC name is N-[(2S)-1-[(1-aminocyclopropyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-9-cyclopropyl-3,9-diazaspiro[5.5]undecane-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(1-aminocyclopropyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-9-cyclopropyl-3,9-diazaspiro[5.5]undecane-3-carboxamide
• PubChem CID: 70309854
• Molecular Formula: C27H39F2N5O2
• Molecular Weight: 503.64 g/mol
• Exact Mass: 503.31
• IUPAC Name: N-[(2S)-1-[(1-aminocyclopropyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-9-cyclopropyl-3,9-diazaspiro[5.5]undecane-3-carboxamide
• SMILES: NC1(NC(=O)[C@H](CC(F)(F)Cc2ccccc2)NC(=O)N2CCC3(CC2)CCN(C2CC2)CC3)CC1
• InChI: InChI=1S/C27H39F2N5O2/c28-26(29,18-20-4-2-1-3-5-20)19-22(23(35)32-27(30)8-9-27)31-24(36)34-16-12-25(13-17-34)10-14-33(15-11-25)21-6-7-21/h1-5,21-22H,6-19,30H2,(H,31,36)(H,32,35)/t22-/m0/s1
• InChIKey: CVTRQXJKIYBZMZ-QFIPXVFZSA-N
• XLogP: 3.24
• TPSA: 90.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.64
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(1-aminocyclopropyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-9-cyclopropyl-3,9-diazaspiro[5.5]undecane-3-carboxamide?

The IUPAC name of N-[(2S)-1-[(1-aminocyclopropyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-9-cyclopropyl-3,9-diazaspiro[5.5]undecane-3-carboxamide (CID 70309854) is N-[(2S)-1-[(1-aminocyclopropyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-9-cyclopropyl-3,9-diazaspiro[5.5]undecane-3-carboxamide.

What is the SMILES notation for N-[(2S)-1-[(1-aminocyclopropyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-9-cyclopropyl-3,9-diazaspiro[5.5]undecane-3-carboxamide?

The canonical SMILES for N-[(2S)-1-[(1-aminocyclopropyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-9-cyclopropyl-3,9-diazaspiro[5.5]undecane-3-carboxamide is NC1(NC(=O)[C@H](CC(F)(F)Cc2ccccc2)NC(=O)N2CCC3(CC2)CCN(C2CC2)CC3)CC1.

What is the InChIKey of N-[(2S)-1-[(1-aminocyclopropyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-9-cyclopropyl-3,9-diazaspiro[5.5]undecane-3-carboxamide?

The InChIKey is CVTRQXJKIYBZMZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H39F2N5O2/c28-26(29,18-20-4-2-1-3-5-20)19-22(23(35)32-27(30)8-9-27)31-24(36)34-16-12-25(13-17-34)10-14-33(15-11-25)21-6-7-21/h1-5,21-22H,6-19,30H2,(H,31,36)(H,32,35)/t22-/m0/s1.

What are the key properties of N-[(2S)-1-[(1-aminocyclopropyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-9-cyclopropyl-3,9-diazaspiro[5.5]undecane-3-carboxamide?

N-[(2S)-1-[(1-aminocyclopropyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-9-cyclopropyl-3,9-diazaspiro[5.5]undecane-3-carboxamide has a molecular weight of 503.64 g/mol, XLogP of 3.24, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(1-aminocyclopropyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-9-cyclopropyl-3,9-diazaspiro[5.5]undecane-3-carboxamide is sourced from PubChem (CID 70309854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).