tert-butyl 5-[[(1S)-3-[(5S)-3-[ethanimidoyl(2-methylpropanimidoyl)amino]-6-azabicyclo[3.1.1]heptan-6-yl]-1-phenylpropyl]carbamoyl]-3,3-difluoropiperidine-1-carboxylate

C32H48F2N6O3 — CID 152838361

IUPACtert-butyl 5-[[(1S)-3-[(5S)-3-[ethanimidoyl(2-methylpropanimidoyl)amino]-6-azabicyclo[3.1.1]heptan-6-yl]-1-phenylpropyl]carbamoyl]-3,3-difluoropiperidine-1-carboxylate
SMILES[H]/N=C(\C)N(/C(=N/[H])C(C)C)C1CC2C[C@@H](C1)N2CC[C@H](NC(=O)C1CN(C(=O)OC(C)(C)C)CC(F)(F)C1)c1ccccc1
InChIInChI=1S/C32H48F2N6O3/c1-20(2)28(36)40(21(3)35)26-15-24-14-25(16-26)39(24)13-12-27(22-10-8-7-9-11-22)37-29(41)23-17-32(33,34)19-38(18-23)30(42)43-31(4,5)6/h7-11,20,23-27,35-36H,12-19H2,1-6H3,(H,37,41)/b35-21+,36-28+/t23?,24-,25?,26?,27-/m0/s1
InChIKeySYDYELZQDISFEV-GGOXBQGMSA-N
MW602.77 g/mol
LogP5.66
Rot. Bonds8

About tert-butyl 5-[[(1S)-3-[(5S)-3-[ethanimidoyl(2-methylpropanimidoyl)amino]-6-azabicyclo[3.1.1]heptan-6-yl]-1-phenylpropyl]carbamoyl]-3,3-difluoropiperidine-1-carboxylate

tert-butyl 5-[[(1S)-3-[(5S)-3-[ethanimidoyl(2-methylpropanimidoyl)amino]-6-azabicyclo[3.1.1]heptan-6-yl]-1-phenylpropyl]carbamoyl]-3,3-difluoropiperidine-1-carboxylate (PubChem CID 152838361) has the molecular formula C32H48F2N6O3 and a molecular weight of 602.77 g/mol. Its IUPAC name is tert-butyl 5-[[(1S)-3-[(5S)-3-[ethanimidoyl(2-methylpropanimidoyl)amino]-6-azabicyclo[3.1.1]heptan-6-yl]-1-phenylpropyl]carbamoyl]-3,3-difluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[(1S)-3-[(5S)-3-[ethanimidoyl(2-methylpropanimidoyl)amino]-6-azabicyclo[3.1.1]heptan-6-yl]-1-phenylpropyl]carbamoyl]-3,3-difluoropiperidine-1-carboxylate
PubChem CID152838361
Molecular FormulaC32H48F2N6O3
Molecular Weight602.77 g/mol
Exact Mass602.38
IUPAC Nametert-butyl 5-[[(1S)-3-[(5S)-3-[ethanimidoyl(2-methylpropanimidoyl)amino]-6-azabicyclo[3.1.1]heptan-6-yl]-1-phenylpropyl]carbamoyl]-3,3-difluoropiperidine-1-carboxylate
SMILES[H]/N=C(\C)N(/C(=N/[H])C(C)C)C1CC2C[C@@H](C1)N2CC[C@H](NC(=O)C1CN(C(=O)OC(C)(C)C)CC(F)(F)C1)c1ccccc1
InChIInChI=1S/C32H48F2N6O3/c1-20(2)28(36)40(21(3)35)26-15-24-14-25(16-26)39(24)13-12-27(22-10-8-7-9-11-22)37-29(41)23-17-32(33,34)19-38(18-23)30(42)43-31(4,5)6/h7-11,20,23-27,35-36H,12-19H2,1-6H3,(H,37,41)/b35-21+,36-28+/t23?,24-,25?,26?,27-/m0/s1
InChIKeySYDYELZQDISFEV-GGOXBQGMSA-N
XLogP5.66
TPSA112.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.77
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[3-[2,5-dimethylhexanimidoyl(ethanimidoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
CID 123618218
N-[(1S)-3-[3-[ethanimidoyl-[1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperidine-4-carboximidoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
CID 176953687
N-[4-[3-[ethanimidoyl(2-methylpropanimidoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-2-methyl-2-phenylbutyl]-4,4-difluorocyclohexane-1-carboxamide
CID 123237368
tert-butyl 4-(1-phenylbutylcarbamoyl)piperidine-1-carboxylate
CID 43017509
4,4-difluoro-N-[(1S)-3-(2'-oxo-1'-phenyl-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]cyclohexane-1-carboxamide;hydrochloride
CID 162333833
N-[(1S)-3-(2',5'-dioxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
CID 59827681
N-[(1S)-3-(2',4'-dioxo-1'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-8-yl)-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
CID 59827727
N-[(1S)-3-[1'-(cyclopropylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
CID 59827716
tert-butyl 4-[2-(cyclohexanecarbonylamino)-2-phenylethyl]piperidine-1-carboxylate
CID 137373058
N-[(1S)-3-(2',5'-dioxo-1'-phenyl-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
CID 59827705
N-[3-[2-[2-[ethanimidoyl-(7-hex-5-ynoyl-7-azaspiro[3.5]nonane-2-carboximidoyl)amino]propyl]-5-methylpyrrolidin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
CID 176953639
N-[(1S)-3-[1'-ethyl-3'-(2-methylpropyl)-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
CID 143238912

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[(1S)-3-[(5S)-3-[ethanimidoyl(2-methylpropanimidoyl)amino]-6-azabicyclo[3.1.1]heptan-6-yl]-1-phenylpropyl]carbamoyl]-3,3-difluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 5-[[(1S)-3-[(5S)-3-[ethanimidoyl(2-methylpropanimidoyl)amino]-6-azabicyclo[3.1.1]heptan-6-yl]-1-phenylpropyl]carbamoyl]-3,3-difluoropiperidine-1-carboxylate (CID 152838361) is tert-butyl 5-[[(1S)-3-[(5S)-3-[ethanimidoyl(2-methylpropanimidoyl)amino]-6-azabicyclo[3.1.1]heptan-6-yl]-1-phenylpropyl]carbamoyl]-3,3-difluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[[(1S)-3-[(5S)-3-[ethanimidoyl(2-methylpropanimidoyl)amino]-6-azabicyclo[3.1.1]heptan-6-yl]-1-phenylpropyl]carbamoyl]-3,3-difluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 5-[[(1S)-3-[(5S)-3-[ethanimidoyl(2-methylpropanimidoyl)amino]-6-azabicyclo[3.1.1]heptan-6-yl]-1-phenylpropyl]carbamoyl]-3,3-difluoropiperidine-1-carboxylate is [H]/N=C(\C)N(/C(=N/[H])C(C)C)C1CC2C[C@@H](C1)N2CC[C@H](NC(=O)C1CN(C(=O)OC(C)(C)C)CC(F)(F)C1)c1ccccc1.
What is the InChIKey of tert-butyl 5-[[(1S)-3-[(5S)-3-[ethanimidoyl(2-methylpropanimidoyl)amino]-6-azabicyclo[3.1.1]heptan-6-yl]-1-phenylpropyl]carbamoyl]-3,3-difluoropiperidine-1-carboxylate?
The InChIKey is SYDYELZQDISFEV-GGOXBQGMSA-N. The full InChI is InChI=1S/C32H48F2N6O3/c1-20(2)28(36)40(21(3)35)26-15-24-14-25(16-26)39(24)13-12-27(22-10-8-7-9-11-22)37-29(41)23-17-32(33,34)19-38(18-23)30(42)43-31(4,5)6/h7-11,20,23-27,35-36H,12-19H2,1-6H3,(H,37,41)/b35-21+,36-28+/t23?,24-,25?,26?,27-/m0/s1.
What are the key properties of tert-butyl 5-[[(1S)-3-[(5S)-3-[ethanimidoyl(2-methylpropanimidoyl)amino]-6-azabicyclo[3.1.1]heptan-6-yl]-1-phenylpropyl]carbamoyl]-3,3-difluoropiperidine-1-carboxylate?
tert-butyl 5-[[(1S)-3-[(5S)-3-[ethanimidoyl(2-methylpropanimidoyl)amino]-6-azabicyclo[3.1.1]heptan-6-yl]-1-phenylpropyl]carbamoyl]-3,3-difluoropiperidine-1-carboxylate has a molecular weight of 602.77 g/mol, XLogP of 5.66, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[(1S)-3-[(5S)-3-[ethanimidoyl(2-methylpropanimidoyl)amino]-6-azabicyclo[3.1.1]heptan-6-yl]-1-phenylpropyl]carbamoyl]-3,3-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 152838361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).