tert-butyl 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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C26H42N4O6 — CID 162685332

IUPACtert-butyl 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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](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)C(C)(C)C
InChIInChI=1S/C26H42N4O6/c1-24(2,3)19(29-23(35)36-25(4,5)6)22(34)30-12-16-17(26(16,7)8)18(30)21(33)28-15(13-31)11-14-9-10-27-20(14)32/h13-19H,9-12H2,1-8H3,(H,27,32)(H,28,33)(H,29,35)/t14-,15-,16-,17-,18-,19+/m0/s1
InChIKeyFPOXUIMVWSZAIA-KOUJMVCDSA-N
MW506.64 g/mol
LogP1.62
Rot. Bonds7

About tert-butyl 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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl 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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 162685332) has the molecular formula C26H42N4O6 and a molecular weight of 506.64 g/mol. Its IUPAC name is tert-butyl 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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl 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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID162685332
Molecular FormulaC26H42N4O6
Molecular Weight506.64 g/mol
Exact Mass506.31
IUPAC Nametert-butyl 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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](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)C(C)(C)C
InChIInChI=1S/C26H42N4O6/c1-24(2,3)19(29-23(35)36-25(4,5)6)22(34)30-12-16-17(26(16,7)8)18(30)21(33)28-15(13-31)11-14-9-10-27-20(14)32/h13-19H,9-12H2,1-8H3,(H,27,32)(H,28,33)(H,29,35)/t14-,15-,16-,17-,18-,19+/m0/s1
InChIKeyFPOXUIMVWSZAIA-KOUJMVCDSA-N
XLogP1.62
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.64
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl 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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 162685332) is tert-butyl 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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl 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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl 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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](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)C(C)(C)C.
What is the InChIKey of tert-butyl 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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is FPOXUIMVWSZAIA-KOUJMVCDSA-N. The full InChI is InChI=1S/C26H42N4O6/c1-24(2,3)19(29-23(35)36-25(4,5)6)22(34)30-12-16-17(26(16,7)8)18(30)21(33)28-15(13-31)11-14-9-10-27-20(14)32/h13-19H,9-12H2,1-8H3,(H,27,32)(H,28,33)(H,29,35)/t14-,15-,16-,17-,18-,19+/m0/s1.
What are the key properties of tert-butyl 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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
tert-butyl 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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 506.64 g/mol, XLogP of 1.62, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 162685332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).