tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(1-benzylpiperidin-4-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-(2,2,2-trifluoroacetyl)amino]-3-phenylpropan-2-yl]carbamate

C43H56F3N5O5 — CID 44523499

IUPACtert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(1-benzylpiperidin-4-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-(2,2,2-trifluoroacetyl)amino]-3-phenylpropan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N(C[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)C(F)(F)F)C(=O)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C43H56F3N5O5/c1-30(2)25-36(38(52)47-34-21-23-50(24-22-34)28-33-19-13-8-14-20-33)49-39(53)37(27-32-17-11-7-12-18-32)51(40(54)43(44,45)46)29-35(26-31-15-9-6-10-16-31)48-41(55)56-42(3,4)5/h6-20,30,34-37H,21-29H2,1-5H3,(H,47,52)(H,48,55)(H,49,53)/t35-,36-,37-/m0/s1
InChIKeyCJIAEEZLBUNTLI-FSEITFBQSA-N
MW779.95 g/mol
LogP6.44
Rot. Bonds16

About tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(1-benzylpiperidin-4-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-(2,2,2-trifluoroacetyl)amino]-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(1-benzylpiperidin-4-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-(2,2,2-trifluoroacetyl)amino]-3-phenylpropan-2-yl]carbamate (PubChem CID 44523499) has the molecular formula C43H56F3N5O5 and a molecular weight of 779.95 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(1-benzylpiperidin-4-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-(2,2,2-trifluoroacetyl)amino]-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(1-benzylpiperidin-4-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-(2,2,2-trifluoroacetyl)amino]-3-phenylpropan-2-yl]carbamate
PubChem CID44523499
Molecular FormulaC43H56F3N5O5
Molecular Weight779.95 g/mol
Exact Mass779.42
IUPAC Nametert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(1-benzylpiperidin-4-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-(2,2,2-trifluoroacetyl)amino]-3-phenylpropan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N(C[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)C(F)(F)F)C(=O)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C43H56F3N5O5/c1-30(2)25-36(38(52)47-34-21-23-50(24-22-34)28-33-19-13-8-14-20-33)49-39(53)37(27-32-17-11-7-12-18-32)51(40(54)43(44,45)46)29-35(26-31-15-9-6-10-16-31)48-41(55)56-42(3,4)5/h6-20,30,34-37H,21-29H2,1-5H3,(H,47,52)(H,48,55)(H,49,53)/t35-,36-,37-/m0/s1
InChIKeyCJIAEEZLBUNTLI-FSEITFBQSA-N
XLogP6.44
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.95
LogP ≤ 56.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(1-benzylpiperidin-4-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-(2,2,2-trifluoroacetyl)amino]-3-phenylpropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(1-benzylpiperidin-4-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-(2,2,2-trifluoroacetyl)amino]-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(1-benzylpiperidin-4-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-(2,2,2-trifluoroacetyl)amino]-3-phenylpropan-2-yl]carbamate (CID 44523499) is tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(1-benzylpiperidin-4-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-(2,2,2-trifluoroacetyl)amino]-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(1-benzylpiperidin-4-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-(2,2,2-trifluoroacetyl)amino]-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(1-benzylpiperidin-4-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-(2,2,2-trifluoroacetyl)amino]-3-phenylpropan-2-yl]carbamate is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N(C[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)C(F)(F)F)C(=O)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(1-benzylpiperidin-4-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-(2,2,2-trifluoroacetyl)amino]-3-phenylpropan-2-yl]carbamate?
The InChIKey is CJIAEEZLBUNTLI-FSEITFBQSA-N. The full InChI is InChI=1S/C43H56F3N5O5/c1-30(2)25-36(38(52)47-34-21-23-50(24-22-34)28-33-19-13-8-14-20-33)49-39(53)37(27-32-17-11-7-12-18-32)51(40(54)43(44,45)46)29-35(26-31-15-9-6-10-16-31)48-41(55)56-42(3,4)5/h6-20,30,34-37H,21-29H2,1-5H3,(H,47,52)(H,48,55)(H,49,53)/t35-,36-,37-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(1-benzylpiperidin-4-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-(2,2,2-trifluoroacetyl)amino]-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(1-benzylpiperidin-4-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-(2,2,2-trifluoroacetyl)amino]-3-phenylpropan-2-yl]carbamate has a molecular weight of 779.95 g/mol, XLogP of 6.44, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(1-benzylpiperidin-4-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-(2,2,2-trifluoroacetyl)amino]-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 44523499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).