tert-butyl N-[(2R)-1-[4-[[(2R)-1-[(2-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate

C33H45FN4O5 — CID 124556607

IUPACtert-butyl N-[(2R)-1-[4-[[(2R)-1-[(2-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccccc2F)CC1
InChIInChI=1S/C33H45FN4O5/c1-22(2)19-28(37-32(42)43-33(3,4)5)31(41)38-17-15-24(16-18-38)29(39)36-27(20-23-11-7-6-8-12-23)30(40)35-21-25-13-9-10-14-26(25)34/h6-14,22,24,27-28H,15-21H2,1-5H3,(H,35,40)(H,36,39)(H,37,42)/t27-,28-/m1/s1
InChIKeyXDOQHHJGANHOGJ-VSGBNLITSA-N
MW596.74 g/mol
LogP4.35
Rot. Bonds11

About tert-butyl N-[(2R)-1-[4-[[(2R)-1-[(2-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[(2R)-1-[4-[[(2R)-1-[(2-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 124556607) has the molecular formula C33H45FN4O5 and a molecular weight of 596.74 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[4-[[(2R)-1-[(2-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[4-[[(2R)-1-[(2-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID124556607
Molecular FormulaC33H45FN4O5
Molecular Weight596.74 g/mol
Exact Mass596.34
IUPAC Nametert-butyl N-[(2R)-1-[4-[[(2R)-1-[(2-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccccc2F)CC1
InChIInChI=1S/C33H45FN4O5/c1-22(2)19-28(37-32(42)43-33(3,4)5)31(41)38-17-15-24(16-18-38)29(39)36-27(20-23-11-7-6-8-12-23)30(40)35-21-25-13-9-10-14-26(25)34/h6-14,22,24,27-28H,15-21H2,1-5H3,(H,35,40)(H,36,39)(H,37,42)/t27-,28-/m1/s1
InChIKeyXDOQHHJGANHOGJ-VSGBNLITSA-N
XLogP4.35
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.74
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2R)-1-[4-[[(2R)-1-[(2-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[4-[[(2R)-1-[(2-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[4-[[(2R)-1-[(2-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate (CID 124556607) is tert-butyl N-[(2R)-1-[4-[[(2R)-1-[(2-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[4-[[(2R)-1-[(2-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[4-[[(2R)-1-[(2-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccccc2F)CC1.
What is the InChIKey of tert-butyl N-[(2R)-1-[4-[[(2R)-1-[(2-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is XDOQHHJGANHOGJ-VSGBNLITSA-N. The full InChI is InChI=1S/C33H45FN4O5/c1-22(2)19-28(37-32(42)43-33(3,4)5)31(41)38-17-15-24(16-18-38)29(39)36-27(20-23-11-7-6-8-12-23)30(40)35-21-25-13-9-10-14-26(25)34/h6-14,22,24,27-28H,15-21H2,1-5H3,(H,35,40)(H,36,39)(H,37,42)/t27-,28-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-[4-[[(2R)-1-[(2-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[4-[[(2R)-1-[(2-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 596.74 g/mol, XLogP of 4.35, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[4-[[(2R)-1-[(2-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 124556607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).