tert-butyl N-[(2S)-1-[[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C41H47FN4O4 — CID 162655389

IUPACtert-butyl N-[(2S)-1-[[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N(Cc1ccc(F)cc1)C1(C(=O)NCc2ccccc2)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C41H47FN4O4/c1-40(2,3)50-39(49)44-36(27-31-13-7-4-8-14-31)37(47)46(30-34-19-21-35(42)22-20-34)41(38(48)43-28-32-15-9-5-10-16-32)23-25-45(26-24-41)29-33-17-11-6-12-18-33/h4-22,36H,23-30H2,1-3H3,(H,43,48)(H,44,49)/t36-/m0/s1
InChIKeyIDTPZKFTUGTZMH-BHVANESWSA-N
MW678.85 g/mol
LogP6.64
Rot. Bonds12

About tert-butyl N-[(2S)-1-[[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 162655389) has the molecular formula C41H47FN4O4 and a molecular weight of 678.85 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID162655389
Molecular FormulaC41H47FN4O4
Molecular Weight678.85 g/mol
Exact Mass678.36
IUPAC Nametert-butyl N-[(2S)-1-[[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N(Cc1ccc(F)cc1)C1(C(=O)NCc2ccccc2)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C41H47FN4O4/c1-40(2,3)50-39(49)44-36(27-31-13-7-4-8-14-31)37(47)46(30-34-19-21-35(42)22-20-34)41(38(48)43-28-32-15-9-5-10-16-32)23-25-45(26-24-41)29-33-17-11-6-12-18-33/h4-22,36H,23-30H2,1-3H3,(H,43,48)(H,44,49)/t36-/m0/s1
InChIKeyIDTPZKFTUGTZMH-BHVANESWSA-N
XLogP6.64
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.85
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2S)-1-[[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-4-amino-1-[[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 162653172
tert-butyl N-[(2S)-3-(4-fluorophenyl)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate;(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 162237928
tert-butyl 3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 67279196
tert-butyl N-[1-benzyl-4-(2,4-difluorophenyl)piperidin-4-yl]carbamate
CID 166070730
tert-butyl N-[3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]carbamate
CID 123454328
methyl (2S)-3-(4-benzylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146163358
(2S)-2-[benzyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoic acid
CID 68690827
tert-butyl N-[1-[(3-bromo-5-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 55979375
tert-butyl N-[1-(N-methylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42943863
tert-butyl N-(N-benzyl-4-fluoroanilino)carbamate
CID 122213267
1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea
CID 17439386
tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-(cyanomethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18213336

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 162655389) is tert-butyl N-[(2S)-1-[[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N(Cc1ccc(F)cc1)C1(C(=O)NCc2ccccc2)CCN(Cc2ccccc2)CC1.
What is the InChIKey of tert-butyl N-[(2S)-1-[[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is IDTPZKFTUGTZMH-BHVANESWSA-N. The full InChI is InChI=1S/C41H47FN4O4/c1-40(2,3)50-39(49)44-36(27-31-13-7-4-8-14-31)37(47)46(30-34-19-21-35(42)22-20-34)41(38(48)43-28-32-15-9-5-10-16-32)23-25-45(26-24-41)29-33-17-11-6-12-18-33/h4-22,36H,23-30H2,1-3H3,(H,43,48)(H,44,49)/t36-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 678.85 g/mol, XLogP of 6.64, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 162655389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).