tert-butyl N-[(2R)-1-[(2S)-4-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-ethylpiperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate

C33H41FN4O4 — CID 58737094

IUPACtert-butyl N-[(2R)-1-[(2S)-4-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-ethylpiperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate
SMILESCC[C@H]1CN([C@@H](Cc2ccc3ccccc3c2)C(N)=O)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C33H41FN4O4/c1-5-27-21-37(29(30(35)39)20-23-10-13-24-8-6-7-9-25(24)18-23)16-17-38(27)31(40)28(36-32(41)42-33(2,3)4)19-22-11-14-26(34)15-12-22/h6-15,18,27-29H,5,16-17,19-21H2,1-4H3,(H2,35,39)(H,36,41)/t27-,28+,29-/m0/s1
InChIKeyJBBGPZQCZBPRHJ-NHKHRBQYSA-N
MW576.71 g/mol
LogP4.43
Rot. Bonds9

About tert-butyl N-[(2R)-1-[(2S)-4-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-ethylpiperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2R)-1-[(2S)-4-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-ethylpiperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 58737094) has the molecular formula C33H41FN4O4 and a molecular weight of 576.71 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[(2S)-4-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-ethylpiperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[(2S)-4-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-ethylpiperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate
PubChem CID58737094
Molecular FormulaC33H41FN4O4
Molecular Weight576.71 g/mol
Exact Mass576.31
IUPAC Nametert-butyl N-[(2R)-1-[(2S)-4-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-ethylpiperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate
SMILESCC[C@H]1CN([C@@H](Cc2ccc3ccccc3c2)C(N)=O)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C33H41FN4O4/c1-5-27-21-37(29(30(35)39)20-23-10-13-24-8-6-7-9-25(24)18-23)16-17-38(27)31(40)28(36-32(41)42-33(2,3)4)19-22-11-14-26(34)15-12-22/h6-15,18,27-29H,5,16-17,19-21H2,1-4H3,(H2,35,39)(H,36,41)/t27-,28+,29-/m0/s1
InChIKeyJBBGPZQCZBPRHJ-NHKHRBQYSA-N
XLogP4.43
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.71
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(2R)-3-(4-fluorophenyl)-1-[(2S)-2-methyl-4-[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-3-oxopiperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 25130145
tert-butyl N-[3-(4-fluorophenyl)-1-[2-(methoxymethyl)-4-[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate;2-[3-ethyl-4-[3-(4-fluorophenyl)-2-[(2-fluorophenyl)methylamino]propanoyl]piperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide;2-[4-[3-(4-fluorophenyl)-2-[(2-methoxyacetyl)amino]propanoyl]-3-methylpiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide;methyl N-[3-(4-fluorophenyl)-1-[4-[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-propylpiperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 165055615
N-[1-[2-ethyl-4-[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 91575712
2-amino-N-[1-[4-(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)-2-ethylpiperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-methylpropanamide;2-[4-[2-amino-3-(4-chlorophenyl)propanoyl]-3-methylpiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide;1-amino-N-[3-(4-fluorophenyl)-1-[2-(methoxymethyl)-4-[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]piperazin-1-yl]-1-oxopropan-2-yl]cyclopropane-1-carboxamide;2-[4-(2-amino-3-naphthalen-2-ylpropanoyl)-3-propylpiperazin-1-yl]-3-(4-chlorophenyl)-N-methylpropanamide
CID 165105116
tert-butyl 3-[[3-(4-chlorophenyl)-1-[2-ethyl-4-[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate
CID 142888677
(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoyl]pyrrolidine-2-carboxylic acid
CID 11742416
2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-ethylpiperazin-1-yl]-3-naphthalen-2-ylbutanamide
CID 91142455
tert-butyl N-[(2R)-1-[(2S,5R)-2-(3-hydroxypropyl)-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoyl]-5-(2-methylpropyl)piperazin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
CID 59555841
chloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoate
CID 138986413
chloromethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoate
CID 138986414
tert-butyl N-[(2S)-3-(4-fluorophenyl)-1-(3-hydroxypyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate
CID 175247381
2-[[4-[2-acetamido-3-(4-fluorophenyl)propanoyl]-2-oxo-3-propan-2-ylpiperazin-1-yl]methyl]-3-naphthalen-2-ylpropanamide
CID 91255088

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[(2S)-4-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-ethylpiperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[(2S)-4-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-ethylpiperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate (CID 58737094) is tert-butyl N-[(2R)-1-[(2S)-4-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-ethylpiperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[(2S)-4-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-ethylpiperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[(2S)-4-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-ethylpiperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate is CC[C@H]1CN([C@@H](Cc2ccc3ccccc3c2)C(N)=O)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-1-[(2S)-4-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-ethylpiperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate?
The InChIKey is JBBGPZQCZBPRHJ-NHKHRBQYSA-N. The full InChI is InChI=1S/C33H41FN4O4/c1-5-27-21-37(29(30(35)39)20-23-10-13-24-8-6-7-9-25(24)18-23)16-17-38(27)31(40)28(36-32(41)42-33(2,3)4)19-22-11-14-26(34)15-12-22/h6-15,18,27-29H,5,16-17,19-21H2,1-4H3,(H2,35,39)(H,36,41)/t27-,28+,29-/m0/s1.
What are the key properties of tert-butyl N-[(2R)-1-[(2S)-4-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-ethylpiperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[(2S)-4-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-ethylpiperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 576.71 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[(2S)-4-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-ethylpiperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 58737094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).