N-[(2S)-1-[(1-aminocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-3-phenyl-1,5-dioxa-9-azaspiro[5.5]undecane-9-carboxamide

C23H32F2N4O4 — CID 70308891

IUPACN-[(2S)-1-[(1-aminocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-3-phenyl-1,5-dioxa-9-azaspiro[5.5]undecane-9-carboxamide
SMILESCC(F)(F)C[C@H](NC(=O)N1CCC2(CC1)OCC(c1ccccc1)CO2)C(=O)NC1(N)CC1
InChIInChI=1S/C23H32F2N4O4/c1-21(24,25)13-18(19(30)28-22(26)7-8-22)27-20(31)29-11-9-23(10-12-29)32-14-17(15-33-23)16-5-3-2-4-6-16/h2-6,17-18H,7-15,26H2,1H3,(H,27,31)(H,28,30)/t18-/m0/s1
InChIKeyNRLYLAIFFFXCQP-SFHVURJKSA-N
MW466.53 g/mol
LogP2.30
Rot. Bonds6

About N-[(2S)-1-[(1-aminocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-3-phenyl-1,5-dioxa-9-azaspiro[5.5]undecane-9-carboxamide

N-[(2S)-1-[(1-aminocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-3-phenyl-1,5-dioxa-9-azaspiro[5.5]undecane-9-carboxamide (PubChem CID 70308891) has the molecular formula C23H32F2N4O4 and a molecular weight of 466.53 g/mol. Its IUPAC name is N-[(2S)-1-[(1-aminocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-3-phenyl-1,5-dioxa-9-azaspiro[5.5]undecane-9-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(1-aminocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-3-phenyl-1,5-dioxa-9-azaspiro[5.5]undecane-9-carboxamide
PubChem CID70308891
Molecular FormulaC23H32F2N4O4
Molecular Weight466.53 g/mol
Exact Mass466.24
IUPAC NameN-[(2S)-1-[(1-aminocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-3-phenyl-1,5-dioxa-9-azaspiro[5.5]undecane-9-carboxamide
SMILESCC(F)(F)C[C@H](NC(=O)N1CCC2(CC1)OCC(c1ccccc1)CO2)C(=O)NC1(N)CC1
InChIInChI=1S/C23H32F2N4O4/c1-21(24,25)13-18(19(30)28-22(26)7-8-22)27-20(31)29-11-9-23(10-12-29)32-14-17(15-33-23)16-5-3-2-4-6-16/h2-6,17-18H,7-15,26H2,1H3,(H,27,31)(H,28,30)/t18-/m0/s1
InChIKeyNRLYLAIFFFXCQP-SFHVURJKSA-N
XLogP2.30
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(2S)-1-[(1-aminocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-3-phenyl-1,5-dioxa-9-azaspiro[5.5]undecane-9-carboxamide with MolForge

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Related Compounds

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
N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-6-azaspiro[2.5]octane-6-carboxamide
CID 24992876
N-[1-[[4-cyano-1-(4-phenylcyclohexyl)piperidin-4-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]morpholine-4-carboxamide
CID 22260603
N-[(2S)-1-[(1-aminocyclopropyl)amino]-4,4-difluoro-1-oxoheptan-2-yl]-3-azaspiro[5.5]undecane-3-carboxamide
CID 70308540
2-[3-[[1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]carbamoyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid
CID 76654382
N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-8-azaspiro[4.5]decane-8-carboxamide
CID 23624314
N-[(2S)-1-[(1-ethynylcyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxamide;N-[(2S)-1-[(1-ethynylcyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]spiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-carboxamide
CID 158970099
N-[1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]-7-azaspiro[3.5]nonane-7-carboxamide
CID 76654316
2-(6-azaspiro[2.5]octane-6-carbonylamino)-4,4-difluoro-5-phenylhexanoic acid
CID 66661098
N-(1-phenylethyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
CID 108988776
4,4-difluoro-2-(1,4-oxazepane-4-carbonylamino)pentanoic acid
CID 76558764
N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxohexan-3-yl]spiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-carboxamide
CID 58054713

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(1-aminocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-3-phenyl-1,5-dioxa-9-azaspiro[5.5]undecane-9-carboxamide?
The IUPAC name of N-[(2S)-1-[(1-aminocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-3-phenyl-1,5-dioxa-9-azaspiro[5.5]undecane-9-carboxamide (CID 70308891) is N-[(2S)-1-[(1-aminocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-3-phenyl-1,5-dioxa-9-azaspiro[5.5]undecane-9-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(1-aminocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-3-phenyl-1,5-dioxa-9-azaspiro[5.5]undecane-9-carboxamide?
The canonical SMILES for N-[(2S)-1-[(1-aminocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-3-phenyl-1,5-dioxa-9-azaspiro[5.5]undecane-9-carboxamide is CC(F)(F)C[C@H](NC(=O)N1CCC2(CC1)OCC(c1ccccc1)CO2)C(=O)NC1(N)CC1.
What is the InChIKey of N-[(2S)-1-[(1-aminocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-3-phenyl-1,5-dioxa-9-azaspiro[5.5]undecane-9-carboxamide?
The InChIKey is NRLYLAIFFFXCQP-SFHVURJKSA-N. The full InChI is InChI=1S/C23H32F2N4O4/c1-21(24,25)13-18(19(30)28-22(26)7-8-22)27-20(31)29-11-9-23(10-12-29)32-14-17(15-33-23)16-5-3-2-4-6-16/h2-6,17-18H,7-15,26H2,1H3,(H,27,31)(H,28,30)/t18-/m0/s1.
What are the key properties of N-[(2S)-1-[(1-aminocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-3-phenyl-1,5-dioxa-9-azaspiro[5.5]undecane-9-carboxamide?
N-[(2S)-1-[(1-aminocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-3-phenyl-1,5-dioxa-9-azaspiro[5.5]undecane-9-carboxamide has a molecular weight of 466.53 g/mol, XLogP of 2.30, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(1-aminocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-3-phenyl-1,5-dioxa-9-azaspiro[5.5]undecane-9-carboxamide is sourced from PubChem (CID 70308891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).