tert-butyl N-[(2S)-3-[4-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

C32H47FN6O5 — CID 143776743

IUPACtert-butyl N-[(2S)-3-[4-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESCC(C)C(N)=NC(=O)N1CCC(CCCOc2ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N3CCC[C@H]3C#N)c(F)c2)CC1
InChIInChI=1S/C32H47FN6O5/c1-21(2)28(35)37-30(41)38-15-12-22(13-16-38)8-7-17-43-25-11-10-23(26(33)19-25)18-27(36-31(42)44-32(3,4)5)29(40)39-14-6-9-24(39)20-34/h10-11,19,21-22,24,27H,6-9,12-18H2,1-5H3,(H,36,42)(H2,35,37,41)/t24-,27-/m0/s1
InChIKeyRZLRHEYKBQJJPA-IGKIAQTJSA-N
MW614.76 g/mol
LogP4.78
Rot. Bonds10

About tert-butyl N-[(2S)-3-[4-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-3-[4-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 143776743) has the molecular formula C32H47FN6O5 and a molecular weight of 614.76 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-[4-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-[4-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
PubChem CID143776743
Molecular FormulaC32H47FN6O5
Molecular Weight614.76 g/mol
Exact Mass614.36
IUPAC Nametert-butyl N-[(2S)-3-[4-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESCC(C)C(N)=NC(=O)N1CCC(CCCOc2ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N3CCC[C@H]3C#N)c(F)c2)CC1
InChIInChI=1S/C32H47FN6O5/c1-21(2)28(35)37-30(41)38-15-12-22(13-16-38)8-7-17-43-25-11-10-23(26(33)19-25)18-27(36-31(42)44-32(3,4)5)29(40)39-14-6-9-24(39)20-34/h10-11,19,21-22,24,27H,6-9,12-18H2,1-5H3,(H,36,42)(H2,35,37,41)/t24-,27-/m0/s1
InChIKeyRZLRHEYKBQJJPA-IGKIAQTJSA-N
XLogP4.78
TPSA150.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.76
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-[4-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-[4-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (CID 143776743) is tert-butyl N-[(2S)-3-[4-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-[4-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-[4-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is CC(C)C(N)=NC(=O)N1CCC(CCCOc2ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N3CCC[C@H]3C#N)c(F)c2)CC1.
What is the InChIKey of tert-butyl N-[(2S)-3-[4-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is RZLRHEYKBQJJPA-IGKIAQTJSA-N. The full InChI is InChI=1S/C32H47FN6O5/c1-21(2)28(35)37-30(41)38-15-12-22(13-16-38)8-7-17-43-25-11-10-23(26(33)19-25)18-27(36-31(42)44-32(3,4)5)29(40)39-14-6-9-24(39)20-34/h10-11,19,21-22,24,27H,6-9,12-18H2,1-5H3,(H,36,42)(H2,35,37,41)/t24-,27-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-[4-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-3-[4-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 614.76 g/mol, XLogP of 4.78, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-[4-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 143776743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).