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

C25H37FN4O5 — CID 67892156

IUPACtert-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
SMILESCC(C)(C)OC(=O)NCC(=O)N1C[C@H](Oc2ccc(F)cc2)[C@@H]2[C@H]1CCN2C(=O)[C@@H](N)C(C)(C)C
InChIInChI=1S/C25H37FN4O5/c1-24(2,3)21(27)22(32)29-12-11-17-20(29)18(34-16-9-7-15(26)8-10-16)14-30(17)19(31)13-28-23(33)35-25(4,5)6/h7-10,17-18,20-21H,11-14,27H2,1-6H3,(H,28,33)/t17-,18+,20+,21-/m1/s1
InChIKeyDMNSGKAYOJXBLZ-YXYSEUPNSA-N
MW492.59 g/mol
LogP2.28
Rot. Bonds5

About 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

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 (PubChem CID 67892156) has the molecular formula C25H37FN4O5 and a molecular weight of 492.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID67892156
Molecular FormulaC25H37FN4O5
Molecular Weight492.59 g/mol
Exact Mass492.27
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)NCC(=O)N1C[C@H](Oc2ccc(F)cc2)[C@@H]2[C@H]1CCN2C(=O)[C@@H](N)C(C)(C)C
InChIInChI=1S/C25H37FN4O5/c1-24(2,3)21(27)22(32)29-12-11-17-20(29)18(34-16-9-7-15(26)8-10-16)14-30(17)19(31)13-28-23(33)35-25(4,5)6/h7-10,17-18,20-21H,11-14,27H2,1-6H3,(H,28,33)/t17-,18+,20+,21-/m1/s1
InChIKeyDMNSGKAYOJXBLZ-YXYSEUPNSA-N
XLogP2.28
TPSA114.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.59
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)NCC(=O)N1C[C@H](Oc2ccc(F)cc2)[C@@H]2[C@H]1CCN2C(=O)[C@@H](N)C(C)(C)C.
What is the InChIKey of 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?
The InChIKey is DMNSGKAYOJXBLZ-YXYSEUPNSA-N. The full InChI is InChI=1S/C25H37FN4O5/c1-24(2,3)21(27)22(32)29-12-11-17-20(29)18(34-16-9-7-15(26)8-10-16)14-30(17)19(31)13-28-23(33)35-25(4,5)6/h7-10,17-18,20-21H,11-14,27H2,1-6H3,(H,28,33)/t17-,18+,20+,21-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 492.59 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67892156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).