N-[(2S)-1-[(3aS,6aR)-4-(cyclopropanecarbonyl)-5-oxospiro[2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole-6,1'-cyclobutane]-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenoxyacetamide

C26H33N3O5 — CID 11145085

IUPACN-[(2S)-1-[(3aS,6aR)-4-(cyclopropanecarbonyl)-5-oxospiro[2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole-6,1'-cyclobutane]-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenoxyacetamide
SMILESCC(C)[C@H](NC(=O)COc1ccccc1)C(=O)N1CC[C@H]2[C@H]1C1(CCC1)C(=O)N2C(=O)C1CC1
InChIInChI=1S/C26H33N3O5/c1-16(2)21(27-20(30)15-34-18-7-4-3-5-8-18)24(32)28-14-11-19-22(28)26(12-6-13-26)25(33)29(19)23(31)17-9-10-17/h3-5,7-8,16-17,19,21-22H,6,9-15H2,1-2H3,(H,27,30)/t19-,21-,22-/m0/s1
InChIKeyKUMDKEVAEZXSOJ-BVSLBCMMSA-N
MW467.57 g/mol
LogP2.12
Rot. Bonds7

About N-[(2S)-1-[(3aS,6aR)-4-(cyclopropanecarbonyl)-5-oxospiro[2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole-6,1'-cyclobutane]-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenoxyacetamide

N-[(2S)-1-[(3aS,6aR)-4-(cyclopropanecarbonyl)-5-oxospiro[2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole-6,1'-cyclobutane]-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenoxyacetamide (PubChem CID 11145085) has the molecular formula C26H33N3O5 and a molecular weight of 467.57 g/mol. Its IUPAC name is N-[(2S)-1-[(3aS,6aR)-4-(cyclopropanecarbonyl)-5-oxospiro[2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole-6,1'-cyclobutane]-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[(2S)-1-[(3aS,6aR)-4-(cyclopropanecarbonyl)-5-oxospiro[2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole-6,1'-cyclobutane]-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenoxyacetamide
PubChem CID11145085
Molecular FormulaC26H33N3O5
Molecular Weight467.57 g/mol
Exact Mass467.24
IUPAC NameN-[(2S)-1-[(3aS,6aR)-4-(cyclopropanecarbonyl)-5-oxospiro[2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole-6,1'-cyclobutane]-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenoxyacetamide
SMILESCC(C)[C@H](NC(=O)COc1ccccc1)C(=O)N1CC[C@H]2[C@H]1C1(CCC1)C(=O)N2C(=O)C1CC1
InChIInChI=1S/C26H33N3O5/c1-16(2)21(27-20(30)15-34-18-7-4-3-5-8-18)24(32)28-14-11-19-22(28)26(12-6-13-26)25(33)29(19)23(31)17-9-10-17/h3-5,7-8,16-17,19,21-22H,6,9-15H2,1-2H3,(H,27,30)/t19-,21-,22-/m0/s1
InChIKeyKUMDKEVAEZXSOJ-BVSLBCMMSA-N
XLogP2.12
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[(2S)-1-[(3aS,6aR)-4-(cyclopropanecarbonyl)-5-oxospiro[2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole-6,1'-cyclobutane]-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenoxyacetamide with MolForge

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Related Compounds

tert-butyl N-[(1S)-2-[(3aS,6aR)-4-(cyclopropanecarbonyl)-5-oxospiro[2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole-6,1'-cyclobutane]-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 11730337
1-[(2S)-1-[(3aS,6aR)-4-(2-methylpropanoyl)-5-oxospiro[2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole-6,1'-cyclobutane]-1-yl]-3-methyl-1-oxobutan-2-yl]-3-cyclopentylurea
CID 5276602
1-[(2S)-1-[(3'aS,6'aS)-4'-(cyclopropanecarbonyl)-5'-oxospiro[1,3-dithiolane-2,6'-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole]-1'-yl]-3-methyl-1-oxobutan-2-yl]-3-cyclopentylurea
CID 5276601
N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-2-(4-phenylmethoxyphenoxy)acetamide
CID 45286233
2-phenoxy-N-propan-2-ylacetamide
CID 3614481
N-[1-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenoxyacetamide
CID 42708596
(2S)-3-methyl-2-[(2-phenoxyacetyl)amino]-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
CID 9142893
N-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-2-phenoxyacetamide
CID 47101035
N-[4-(azepan-1-yl)phenyl]-3-methyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 56523145
N-[(2S)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]-2-phenoxyacetamide
CID 110351364
1-[3-methyl-2-[(2-phenoxyacetyl)amino]butanoyl]-N-pentylpiperidine-4-carboxamide
CID 55718088
N-[(2S)-3-methyl-1-[4-(2-nitrophenyl)piperazin-1-yl]-1-oxobutan-2-yl]-2-phenoxyacetamide
CID 29220848

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(3aS,6aR)-4-(cyclopropanecarbonyl)-5-oxospiro[2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole-6,1'-cyclobutane]-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenoxyacetamide?
The IUPAC name of N-[(2S)-1-[(3aS,6aR)-4-(cyclopropanecarbonyl)-5-oxospiro[2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole-6,1'-cyclobutane]-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenoxyacetamide (CID 11145085) is N-[(2S)-1-[(3aS,6aR)-4-(cyclopropanecarbonyl)-5-oxospiro[2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole-6,1'-cyclobutane]-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenoxyacetamide.
What is the SMILES notation for N-[(2S)-1-[(3aS,6aR)-4-(cyclopropanecarbonyl)-5-oxospiro[2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole-6,1'-cyclobutane]-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenoxyacetamide?
The canonical SMILES for N-[(2S)-1-[(3aS,6aR)-4-(cyclopropanecarbonyl)-5-oxospiro[2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole-6,1'-cyclobutane]-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenoxyacetamide is CC(C)[C@H](NC(=O)COc1ccccc1)C(=O)N1CC[C@H]2[C@H]1C1(CCC1)C(=O)N2C(=O)C1CC1.
What is the InChIKey of N-[(2S)-1-[(3aS,6aR)-4-(cyclopropanecarbonyl)-5-oxospiro[2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole-6,1'-cyclobutane]-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenoxyacetamide?
The InChIKey is KUMDKEVAEZXSOJ-BVSLBCMMSA-N. The full InChI is InChI=1S/C26H33N3O5/c1-16(2)21(27-20(30)15-34-18-7-4-3-5-8-18)24(32)28-14-11-19-22(28)26(12-6-13-26)25(33)29(19)23(31)17-9-10-17/h3-5,7-8,16-17,19,21-22H,6,9-15H2,1-2H3,(H,27,30)/t19-,21-,22-/m0/s1.
What are the key properties of N-[(2S)-1-[(3aS,6aR)-4-(cyclopropanecarbonyl)-5-oxospiro[2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole-6,1'-cyclobutane]-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenoxyacetamide?
N-[(2S)-1-[(3aS,6aR)-4-(cyclopropanecarbonyl)-5-oxospiro[2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole-6,1'-cyclobutane]-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenoxyacetamide has a molecular weight of 467.57 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(3aS,6aR)-4-(cyclopropanecarbonyl)-5-oxospiro[2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole-6,1'-cyclobutane]-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenoxyacetamide is sourced from PubChem (CID 11145085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).