tert-butyl N-[(2S)-3-[(1S,4S)-5-[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

C27H37FN4O4 — CID 143318691

IUPACtert-butyl N-[(2S)-3-[(1S,4S)-5-[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESC[C@@H]1CCCN1C(=O)[C@H](CN1C[C@@H]2C[C@H]1C(=O)N2[C@@H]1CCc2cc(F)ccc21)NC(=O)OC(C)(C)C
InChIInChI=1S/C27H37FN4O4/c1-16-6-5-11-31(16)24(33)21(29-26(35)36-27(2,3)4)15-30-14-19-13-23(30)25(34)32(19)22-10-7-17-12-18(28)8-9-20(17)22/h8-9,12,16,19,21-23H,5-7,10-11,13-15H2,1-4H3,(H,29,35)/t16-,19+,21+,22-,23+/m1/s1
InChIKeyAURZXMUZWBPYFJ-QFCHGCLKSA-N
MW500.62 g/mol
LogP3.00
Rot. Bonds5

About tert-butyl N-[(2S)-3-[(1S,4S)-5-[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-3-[(1S,4S)-5-[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 143318691) has the molecular formula C27H37FN4O4 and a molecular weight of 500.62 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-[(1S,4S)-5-[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-[(1S,4S)-5-[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
PubChem CID143318691
Molecular FormulaC27H37FN4O4
Molecular Weight500.62 g/mol
Exact Mass500.28
IUPAC Nametert-butyl N-[(2S)-3-[(1S,4S)-5-[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESC[C@@H]1CCCN1C(=O)[C@H](CN1C[C@@H]2C[C@H]1C(=O)N2[C@@H]1CCc2cc(F)ccc21)NC(=O)OC(C)(C)C
InChIInChI=1S/C27H37FN4O4/c1-16-6-5-11-31(16)24(33)21(29-26(35)36-27(2,3)4)15-30-14-19-13-23(30)25(34)32(19)22-10-7-17-12-18(28)8-9-20(17)22/h8-9,12,16,19,21-23H,5-7,10-11,13-15H2,1-4H3,(H,29,35)/t16-,19+,21+,22-,23+/m1/s1
InChIKeyAURZXMUZWBPYFJ-QFCHGCLKSA-N
XLogP3.00
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.62
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2S)-3-[(1S,4S)-5-[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-[(1S,4S)-5-[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-[(1S,4S)-5-[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (CID 143318691) is tert-butyl N-[(2S)-3-[(1S,4S)-5-[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-[(1S,4S)-5-[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-[(1S,4S)-5-[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is C[C@@H]1CCCN1C(=O)[C@H](CN1C[C@@H]2C[C@H]1C(=O)N2[C@@H]1CCc2cc(F)ccc21)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-3-[(1S,4S)-5-[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is AURZXMUZWBPYFJ-QFCHGCLKSA-N. The full InChI is InChI=1S/C27H37FN4O4/c1-16-6-5-11-31(16)24(33)21(29-26(35)36-27(2,3)4)15-30-14-19-13-23(30)25(34)32(19)22-10-7-17-12-18(28)8-9-20(17)22/h8-9,12,16,19,21-23H,5-7,10-11,13-15H2,1-4H3,(H,29,35)/t16-,19+,21+,22-,23+/m1/s1.
What are the key properties of tert-butyl N-[(2S)-3-[(1S,4S)-5-[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-3-[(1S,4S)-5-[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 500.62 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-[(1S,4S)-5-[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 143318691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).