(1R,2S,5S)-6,6-dimethyl-3-(2-methyl-2-phenylpropanoyl)-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C25H33N3O4 — CID 171088026

IUPAC(1R,2S,5S)-6,6-dimethyl-3-(2-methyl-2-phenylpropanoyl)-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)(C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O)C2(C)C)c1ccccc1
InChIInChI=1S/C25H33N3O4/c1-24(2,16-8-6-5-7-9-16)23(32)28-13-18-19(25(18,3)4)20(28)22(31)27-17(14-29)12-15-10-11-26-21(15)30/h5-9,14-15,17-20H,10-13H2,1-4H3,(H,26,30)(H,27,31)/t15-,17-,18-,19-,20-/m0/s1
InChIKeyUKKYLCBFMSMRDZ-JBDAPHQKSA-N
MW439.56 g/mol
LogP1.66
Rot. Bonds7

About (1R,2S,5S)-6,6-dimethyl-3-(2-methyl-2-phenylpropanoyl)-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-6,6-dimethyl-3-(2-methyl-2-phenylpropanoyl)-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 171088026) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is (1R,2S,5S)-6,6-dimethyl-3-(2-methyl-2-phenylpropanoyl)-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-6,6-dimethyl-3-(2-methyl-2-phenylpropanoyl)-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID171088026
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC Name(1R,2S,5S)-6,6-dimethyl-3-(2-methyl-2-phenylpropanoyl)-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)(C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O)C2(C)C)c1ccccc1
InChIInChI=1S/C25H33N3O4/c1-24(2,16-8-6-5-7-9-16)23(32)28-13-18-19(25(18,3)4)20(28)22(31)27-17(14-29)12-15-10-11-26-21(15)30/h5-9,14-15,17-20H,10-13H2,1-4H3,(H,26,30)(H,27,31)/t15-,17-,18-,19-,20-/m0/s1
InChIKeyUKKYLCBFMSMRDZ-JBDAPHQKSA-N
XLogP1.66
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,5S)-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-[2-[4-(trifluoromethoxy)phenoxy]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 155817518
(1R,2S,5S)-3-(4-cyclopropyl-1H-indole-2-carbonyl)-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 171088303
(2R)-3-[2-(3,4-dichlorophenoxy)acetyl]-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 162533634
(2R)-3-[2-(2,4-dichlorophenoxy)acetyl]-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 162533635
(1R,2S,5S)-3-[2-(3-fluoro-4-methoxyphenoxy)acetyl]-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 171346460
(1R,2S)-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-2-(2-methylcyclopropyl)acetyl]-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167203516
N-[(2S)-1-[(1R,2S,5S)-6,6-dimethyl-2-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 167203439
(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]butanoyl]-6,6-dimethyl-N-[(2S)-1-methylimino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170053131
(1R,2S,5S)-N-[1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-6,6-dimethyl-3-[2-(phenylcarbamoylamino)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170166735
[1-[(2S)-2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 167065163
(1R,2S,5S)-3-[(2S)-2-hydroxy-2-methylbutanoyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 166170638
6,6-dimethyl-3-(2-methylpropanoyl)-N-[1-(2-oxopyrrolidin-3-yl)but-3-yn-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167651047

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-6,6-dimethyl-3-(2-methyl-2-phenylpropanoyl)-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-6,6-dimethyl-3-(2-methyl-2-phenylpropanoyl)-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 171088026) is (1R,2S,5S)-6,6-dimethyl-3-(2-methyl-2-phenylpropanoyl)-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-6,6-dimethyl-3-(2-methyl-2-phenylpropanoyl)-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-6,6-dimethyl-3-(2-methyl-2-phenylpropanoyl)-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)(C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O)C2(C)C)c1ccccc1.
What is the InChIKey of (1R,2S,5S)-6,6-dimethyl-3-(2-methyl-2-phenylpropanoyl)-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is UKKYLCBFMSMRDZ-JBDAPHQKSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-24(2,16-8-6-5-7-9-16)23(32)28-13-18-19(25(18,3)4)20(28)22(31)27-17(14-29)12-15-10-11-26-21(15)30/h5-9,14-15,17-20H,10-13H2,1-4H3,(H,26,30)(H,27,31)/t15-,17-,18-,19-,20-/m0/s1.
What are the key properties of (1R,2S,5S)-6,6-dimethyl-3-(2-methyl-2-phenylpropanoyl)-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-6,6-dimethyl-3-(2-methyl-2-phenylpropanoyl)-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 439.56 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-6,6-dimethyl-3-(2-methyl-2-phenylpropanoyl)-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 171088026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).