(1R,2S,5S)-N-[(2S)-1-amino-3-(5,5-dideuterio-2-oxopyrrolidin-3-yl)-1-oxopropan-2-yl]-3-[(2S)-2-[tert-butyl(formyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C26H43N5O5 — CID 169084220

IUPAC(1R,2S,5S)-N-[(2S)-1-amino-3-(5,5-dideuterio-2-oxopyrrolidin-3-yl)-1-oxopropan-2-yl]-3-[(2S)-2-[tert-butyl(formyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILES[2H]C1([2H])CC(C[C@H](NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@@H](N(C=O)C(C)(C)C)C(C)(C)C)C3(C)C)C(N)=O)C(=O)N1
InChIInChI=1S/C26H43N5O5/c1-24(2,3)19(31(13-32)25(4,5)6)23(36)30-12-15-17(26(15,7)8)18(30)22(35)29-16(20(27)33)11-14-9-10-28-21(14)34/h13-19H,9-12H2,1-8H3,(H2,27,33)(H,28,34)(H,29,35)/t14?,15-,16-,17-,18-,19+/m0/s1/i10D2
InChIKeyXTLDPMJEUAKVMC-JZCVCLNHSA-N
MW507.67 g/mol
LogP0.64
Rot. Bonds8

About (1R,2S,5S)-N-[(2S)-1-amino-3-(5,5-dideuterio-2-oxopyrrolidin-3-yl)-1-oxopropan-2-yl]-3-[(2S)-2-[tert-butyl(formyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[(2S)-1-amino-3-(5,5-dideuterio-2-oxopyrrolidin-3-yl)-1-oxopropan-2-yl]-3-[(2S)-2-[tert-butyl(formyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 169084220) has the molecular formula C26H43N5O5 and a molecular weight of 507.67 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(2S)-1-amino-3-(5,5-dideuterio-2-oxopyrrolidin-3-yl)-1-oxopropan-2-yl]-3-[(2S)-2-[tert-butyl(formyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-N-[(2S)-1-amino-3-(5,5-dideuterio-2-oxopyrrolidin-3-yl)-1-oxopropan-2-yl]-3-[(2S)-2-[tert-butyl(formyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID169084220
Molecular FormulaC26H43N5O5
Molecular Weight507.67 g/mol
Exact Mass507.34
IUPAC Name(1R,2S,5S)-N-[(2S)-1-amino-3-(5,5-dideuterio-2-oxopyrrolidin-3-yl)-1-oxopropan-2-yl]-3-[(2S)-2-[tert-butyl(formyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILES[2H]C1([2H])CC(C[C@H](NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@@H](N(C=O)C(C)(C)C)C(C)(C)C)C3(C)C)C(N)=O)C(=O)N1
InChIInChI=1S/C26H43N5O5/c1-24(2,3)19(31(13-32)25(4,5)6)23(36)30-12-15-17(26(15,7)8)18(30)22(35)29-16(20(27)33)11-14-9-10-28-21(14)34/h13-19H,9-12H2,1-8H3,(H2,27,33)(H,28,34)(H,29,35)/t14?,15-,16-,17-,18-,19+/m0/s1/i10D2
InChIKeyXTLDPMJEUAKVMC-JZCVCLNHSA-N
XLogP0.64
TPSA141.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.67
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2S,5S)-N-[(2S)-1-amino-3-(5,5-dideuterio-2-oxopyrrolidin-3-yl)-1-oxopropan-2-yl]-3-[(2S)-2-[tert-butyl(formyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Related Compounds

tert-butyl N-[1-[(1R,2S,5S)-2-[[1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxopropan-2-yl]-N-methylcarbamate
CID 170165831
(1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-amino-1-oxo-3-[(7R)-6-oxo-5-azaspiro[3.4]octan-7-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167481882
(1R,2S,5S)-3-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-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 166169891
(1R,2S,5S)-N-[(2S)-4-amino-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-sulfanylidenebutan-2-yl]-3-[(2S)-2-(tert-butylsulfonylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 166949403
(1R,2S,5S)-3-[(2S)-2-(cyclopropanecarbonylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 166156666
(1R,2S,5S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-[(2S)-2-(3-hydroxy-1-adamantyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 176748789
(2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-(3-methylbutanoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid
CID 164575504
(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
tert-butyl (1R,2S,5S)-2-[[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 171088155
methyl (2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-(6,6-dimethyl-2-oxopiperidin-3-yl)propanoate
CID 167482095
tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[(2S)-1-amino-1-oxo-3-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]propan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxy-3-methyl-1-oxobutan-2-yl]carbamate
CID 167481523
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)-N-[(2S)-1-amino-3-(5,5-dideuterio-2-oxopyrrolidin-3-yl)-1-oxopropan-2-yl]-3-[(2S)-2-[tert-butyl(formyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-N-[(2S)-1-amino-3-(5,5-dideuterio-2-oxopyrrolidin-3-yl)-1-oxopropan-2-yl]-3-[(2S)-2-[tert-butyl(formyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 169084220) is (1R,2S,5S)-N-[(2S)-1-amino-3-(5,5-dideuterio-2-oxopyrrolidin-3-yl)-1-oxopropan-2-yl]-3-[(2S)-2-[tert-butyl(formyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-N-[(2S)-1-amino-3-(5,5-dideuterio-2-oxopyrrolidin-3-yl)-1-oxopropan-2-yl]-3-[(2S)-2-[tert-butyl(formyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-N-[(2S)-1-amino-3-(5,5-dideuterio-2-oxopyrrolidin-3-yl)-1-oxopropan-2-yl]-3-[(2S)-2-[tert-butyl(formyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is [2H]C1([2H])CC(C[C@H](NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@@H](N(C=O)C(C)(C)C)C(C)(C)C)C3(C)C)C(N)=O)C(=O)N1.
What is the InChIKey of (1R,2S,5S)-N-[(2S)-1-amino-3-(5,5-dideuterio-2-oxopyrrolidin-3-yl)-1-oxopropan-2-yl]-3-[(2S)-2-[tert-butyl(formyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is XTLDPMJEUAKVMC-JZCVCLNHSA-N. The full InChI is InChI=1S/C26H43N5O5/c1-24(2,3)19(31(13-32)25(4,5)6)23(36)30-12-15-17(26(15,7)8)18(30)22(35)29-16(20(27)33)11-14-9-10-28-21(14)34/h13-19H,9-12H2,1-8H3,(H2,27,33)(H,28,34)(H,29,35)/t14?,15-,16-,17-,18-,19+/m0/s1/i10D2.
What are the key properties of (1R,2S,5S)-N-[(2S)-1-amino-3-(5,5-dideuterio-2-oxopyrrolidin-3-yl)-1-oxopropan-2-yl]-3-[(2S)-2-[tert-butyl(formyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-N-[(2S)-1-amino-3-(5,5-dideuterio-2-oxopyrrolidin-3-yl)-1-oxopropan-2-yl]-3-[(2S)-2-[tert-butyl(formyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 507.67 g/mol, XLogP of 0.64, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-N-[(2S)-1-amino-3-(5,5-dideuterio-2-oxopyrrolidin-3-yl)-1-oxopropan-2-yl]-3-[(2S)-2-[tert-butyl(formyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 169084220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).