tert-butyl N-[(2S)-1-[[1-[N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C36H43N5O7 — CID 68540477

IUPACtert-butyl N-[(2S)-1-[[1-[N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NC1CCN(C(=NC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C36H43N5O7/c1-36(2,3)48-35(45)38-30(23-26-13-7-4-8-14-26)31(42)37-29-19-21-41(22-20-29)32(39-33(43)46-24-27-15-9-5-10-16-27)40-34(44)47-25-28-17-11-6-12-18-28/h4-18,29-30H,19-25H2,1-3H3,(H,37,42)(H,38,45)(H,39,40,43,44)/t30-/m0/s1
InChIKeyOSXVZGFGHRNVIZ-PMERELPUSA-N
MW657.77 g/mol
LogP5.32
Rot. Bonds9

About tert-butyl N-[(2S)-1-[[1-[N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[1-[N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 68540477) has the molecular formula C36H43N5O7 and a molecular weight of 657.77 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[1-[N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[1-[N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID68540477
Molecular FormulaC36H43N5O7
Molecular Weight657.77 g/mol
Exact Mass657.32
IUPAC Nametert-butyl N-[(2S)-1-[[1-[N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NC1CCN(C(=NC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C36H43N5O7/c1-36(2,3)48-35(45)38-30(23-26-13-7-4-8-14-26)31(42)37-29-19-21-41(22-20-29)32(39-33(43)46-24-27-15-9-5-10-16-27)40-34(44)47-25-28-17-11-6-12-18-28/h4-18,29-30H,19-25H2,1-3H3,(H,37,42)(H,38,45)(H,39,40,43,44)/t30-/m0/s1
InChIKeyOSXVZGFGHRNVIZ-PMERELPUSA-N
XLogP5.32
TPSA147.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.77
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate
CID 157352337
tert-butyl 4-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]piperidine-1-carboxylate
CID 23624856
dimethyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]butyl]sulfanium iodide
CID 86690186
tert-butyl N-[1-(cyclohexylamino)-1-oxo-3-(3-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 19846235
tert-butyl N-[1-oxo-3-phenyl-1-(phenylmethoxyamino)propan-2-yl]carbamate
CID 14134551
benzyl N-[(2S)-1-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 56569206
tert-butyl N-[1-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 55982499
benzyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 142005504
tert-butyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 14281310
tert-butyl N-[(2S)-1-[2-[2-(cyclooctylamino)-1-hydroxy-2-oxoethyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 57182376
benzyl N-[1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]hydrazinyl]-1-oxopropan-2-yl]carbamate
CID 73319686
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 14555478

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[1-[N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[1-[N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 68540477) is tert-butyl N-[(2S)-1-[[1-[N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[1-[N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[1-[N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NC1CCN(C(=NC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)CC1.
What is the InChIKey of tert-butyl N-[(2S)-1-[[1-[N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is OSXVZGFGHRNVIZ-PMERELPUSA-N. The full InChI is InChI=1S/C36H43N5O7/c1-36(2,3)48-35(45)38-30(23-26-13-7-4-8-14-26)31(42)37-29-19-21-41(22-20-29)32(39-33(43)46-24-27-15-9-5-10-16-27)40-34(44)47-25-28-17-11-6-12-18-28/h4-18,29-30H,19-25H2,1-3H3,(H,37,42)(H,38,45)(H,39,40,43,44)/t30-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[1-[N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[1-[N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 657.77 g/mol, XLogP of 5.32, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[1-[N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 68540477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).