tert-butyl N-[2-methyl-1-[[2-[[1-[(1R)-2-(4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate

C34H44N6O5 — CID 20598889

IUPACtert-butyl N-[2-methyl-1-[[2-[[1-[(1R)-2-(4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate
SMILESCC1CCN(C(=O)[C@@H](c2ccccc2)n2cnc(NC(=O)C(NC(=O)C(C)(C)NC(=O)OC(C)(C)C)c3ccccc3)c2)CC1
InChIInChI=1S/C34H44N6O5/c1-23-17-19-39(20-18-23)30(42)28(25-15-11-8-12-16-25)40-21-26(35-22-40)36-29(41)27(24-13-9-7-10-14-24)37-31(43)34(5,6)38-32(44)45-33(2,3)4/h7-16,21-23,27-28H,17-20H2,1-6H3,(H,36,41)(H,37,43)(H,38,44)/t27?,28-/m1/s1
InChIKeyCDVATBIKRDPXFS-PLYLYKGUSA-N
MW616.76 g/mol
LogP4.83
Rot. Bonds9

About tert-butyl N-[2-methyl-1-[[2-[[1-[(1R)-2-(4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[2-methyl-1-[[2-[[1-[(1R)-2-(4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 20598889) has the molecular formula C34H44N6O5 and a molecular weight of 616.76 g/mol. Its IUPAC name is tert-butyl N-[2-methyl-1-[[2-[[1-[(1R)-2-(4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-methyl-1-[[2-[[1-[(1R)-2-(4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID20598889
Molecular FormulaC34H44N6O5
Molecular Weight616.76 g/mol
Exact Mass616.34
IUPAC Nametert-butyl N-[2-methyl-1-[[2-[[1-[(1R)-2-(4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate
SMILESCC1CCN(C(=O)[C@@H](c2ccccc2)n2cnc(NC(=O)C(NC(=O)C(C)(C)NC(=O)OC(C)(C)C)c3ccccc3)c2)CC1
InChIInChI=1S/C34H44N6O5/c1-23-17-19-39(20-18-23)30(42)28(25-15-11-8-12-16-25)40-21-26(35-22-40)36-29(41)27(24-13-9-7-10-14-24)37-31(43)34(5,6)38-32(44)45-33(2,3)4/h7-16,21-23,27-28H,17-20H2,1-6H3,(H,36,41)(H,37,43)(H,38,44)/t27?,28-/m1/s1
InChIKeyCDVATBIKRDPXFS-PLYLYKGUSA-N
XLogP4.83
TPSA134.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.76
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[2-methyl-1-[[2-[[1-[(1R)-2-(4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-methyl-1-[[2-[[1-[(1R)-2-(4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[2-methyl-1-[[2-[[1-[(1R)-2-(4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate (CID 20598889) is tert-butyl N-[2-methyl-1-[[2-[[1-[(1R)-2-(4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-methyl-1-[[2-[[1-[(1R)-2-(4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-methyl-1-[[2-[[1-[(1R)-2-(4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate is CC1CCN(C(=O)[C@@H](c2ccccc2)n2cnc(NC(=O)C(NC(=O)C(C)(C)NC(=O)OC(C)(C)C)c3ccccc3)c2)CC1.
What is the InChIKey of tert-butyl N-[2-methyl-1-[[2-[[1-[(1R)-2-(4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is CDVATBIKRDPXFS-PLYLYKGUSA-N. The full InChI is InChI=1S/C34H44N6O5/c1-23-17-19-39(20-18-23)30(42)28(25-15-11-8-12-16-25)40-21-26(35-22-40)36-29(41)27(24-13-9-7-10-14-24)37-31(43)34(5,6)38-32(44)45-33(2,3)4/h7-16,21-23,27-28H,17-20H2,1-6H3,(H,36,41)(H,37,43)(H,38,44)/t27?,28-/m1/s1.
What are the key properties of tert-butyl N-[2-methyl-1-[[2-[[1-[(1R)-2-(4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[2-methyl-1-[[2-[[1-[(1R)-2-(4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 616.76 g/mol, XLogP of 4.83, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-methyl-1-[[2-[[1-[(1R)-2-(4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 20598889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).