tert-butyl N-[2-[(3aR,6S,6aS)-1-[3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-6-(4-fluorophenoxy)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-oxoethyl]carbamate

C33H43FN4O7 — CID 70822540

IUPACtert-butyl N-[2-[(3aR,6S,6aS)-1-[3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-6-(4-fluorophenoxy)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)N1C[C@H](Oc2ccc(F)cc2)[C@@H]2[C@H]1CCN2C(=O)C(NC(=O)OCc1ccccc1)C(C)(C)C
InChIInChI=1S/C33H43FN4O7/c1-32(2,3)28(36-31(42)43-20-21-10-8-7-9-11-21)29(40)37-17-16-24-27(37)25(44-23-14-12-22(34)13-15-23)19-38(24)26(39)18-35-30(41)45-33(4,5)6/h7-15,24-25,27-28H,16-20H2,1-6H3,(H,35,41)(H,36,42)/t24-,25+,27+,28?/m1/s1
InChIKeyICXGYNUSQWZZDR-UJUBFYNOSA-N
MW626.73 g/mol
LogP4.25
Rot. Bonds8

About tert-butyl N-[2-[(3aR,6S,6aS)-1-[3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-6-(4-fluorophenoxy)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-oxoethyl]carbamate

tert-butyl N-[2-[(3aR,6S,6aS)-1-[3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-6-(4-fluorophenoxy)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-oxoethyl]carbamate (PubChem CID 70822540) has the molecular formula C33H43FN4O7 and a molecular weight of 626.73 g/mol. Its IUPAC name is tert-butyl N-[2-[(3aR,6S,6aS)-1-[3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-6-(4-fluorophenoxy)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(3aR,6S,6aS)-1-[3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-6-(4-fluorophenoxy)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-oxoethyl]carbamate
PubChem CID70822540
Molecular FormulaC33H43FN4O7
Molecular Weight626.73 g/mol
Exact Mass626.31
IUPAC Nametert-butyl N-[2-[(3aR,6S,6aS)-1-[3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-6-(4-fluorophenoxy)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)N1C[C@H](Oc2ccc(F)cc2)[C@@H]2[C@H]1CCN2C(=O)C(NC(=O)OCc1ccccc1)C(C)(C)C
InChIInChI=1S/C33H43FN4O7/c1-32(2,3)28(36-31(42)43-20-21-10-8-7-9-11-21)29(40)37-17-16-24-27(37)25(44-23-14-12-22(34)13-15-23)19-38(24)26(39)18-35-30(41)45-33(4,5)6/h7-15,24-25,27-28H,16-20H2,1-6H3,(H,35,41)(H,36,42)/t24-,25+,27+,28?/m1/s1
InChIKeyICXGYNUSQWZZDR-UJUBFYNOSA-N
XLogP4.25
TPSA126.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.73
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[2-[(3aR,6S,6aS)-1-[3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-6-(4-fluorophenoxy)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-oxoethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[(3aR,6S,6aS)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-6-(4-fluorophenoxy)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-oxoethyl]carbamate
CID 67892156
benzyl (3aR,6S,6aS)-6-(4-fluorophenoxy)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 67891498
benzyl N-[2-[(3aR,6S,6aR)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6-(naphthalen-1-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-oxoethyl]carbamate
CID 70825295
benzyl N-[1-[6-(3,4-difluorophenoxy)-4-(oxan-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 67607614
(3aR,6S,6aS)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-6-phenoxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylic acid
CID 70822594
benzyl N-[(2S)-1-[(3aR,6S,6aS)-6-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 67892108
benzyl 6-[(3,4-difluorophenoxy)methyl]-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 67505722
benzyl N-[(2S)-1-[[(2S)-1-[(3aR,6S,6aS)-4-acetyl-6-(3,4-difluorophenoxy)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 67891455
benzyl N-[1-[[1-[4-acetyl-6-(3,4-difluorophenoxy)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 67608810
benzyl N-[(2S)-1-[[(2S)-1-[(3aR,6S,6aS)-4-[5-[[2-[(3aS,6S,6aS)-1-[(2S,5S)-2-tert-butyl-5-[methyl(phenoxy)amino]-4-oxohexanoyl]-6-(4-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]-2-oxoethyl]amino]-4,5-dioxopentanoyl]-6-(4-fluorophenoxy)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;benzyl N-[(2S)-1-[[(2S)-1-[(3aR,6S,6aS)-4-(2-aminoacetyl)-6-(4-fluorophenoxy)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl 4-[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]butanoyl]-6-(4-fluorophenoxy)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-4-oxobutanoate
CID 158598266
benzyl N-[(2R)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]carbamate
CID 68577444
tert-butyl 1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-[(4-fluorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 67607014

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(3aR,6S,6aS)-1-[3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-6-(4-fluorophenoxy)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(3aR,6S,6aS)-1-[3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-6-(4-fluorophenoxy)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-oxoethyl]carbamate (CID 70822540) is tert-butyl N-[2-[(3aR,6S,6aS)-1-[3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-6-(4-fluorophenoxy)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(3aR,6S,6aS)-1-[3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-6-(4-fluorophenoxy)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(3aR,6S,6aS)-1-[3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-6-(4-fluorophenoxy)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)N1C[C@H](Oc2ccc(F)cc2)[C@@H]2[C@H]1CCN2C(=O)C(NC(=O)OCc1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[(3aR,6S,6aS)-1-[3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-6-(4-fluorophenoxy)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-oxoethyl]carbamate?
The InChIKey is ICXGYNUSQWZZDR-UJUBFYNOSA-N. The full InChI is InChI=1S/C33H43FN4O7/c1-32(2,3)28(36-31(42)43-20-21-10-8-7-9-11-21)29(40)37-17-16-24-27(37)25(44-23-14-12-22(34)13-15-23)19-38(24)26(39)18-35-30(41)45-33(4,5)6/h7-15,24-25,27-28H,16-20H2,1-6H3,(H,35,41)(H,36,42)/t24-,25+,27+,28?/m1/s1.
What are the key properties of tert-butyl N-[2-[(3aR,6S,6aS)-1-[3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-6-(4-fluorophenoxy)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-oxoethyl]carbamate?
tert-butyl N-[2-[(3aR,6S,6aS)-1-[3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-6-(4-fluorophenoxy)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-oxoethyl]carbamate has a molecular weight of 626.73 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(3aR,6S,6aS)-1-[3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-6-(4-fluorophenoxy)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 70822540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).