tert-butyl 7-[2-[(1S,2S,5R)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5,6-dioxoundec-10-enoate

C33H51Cl2N3O7 — CID 158934836

IUPACtert-butyl 7-[2-[(1S,2S,5R)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5,6-dioxoundec-10-enoate
SMILESC=CCCC(CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C2(Cl)Cl)C(=O)C(=O)CCCC(=O)OC(C)(C)C
InChIInChI=1S/C33H51Cl2N3O7/c1-11-12-14-19(26(42)21(39)15-13-16-23(41)45-32(8,9)10)17-22(40)25-24-20(33(24,34)35)18-38(25)28(43)27(30(2,3)4)36-29(44)37-31(5,6)7/h11,19-20,24-25,27H,1,12-18H2,2-10H3,(H2,36,37,44)/t19?,20-,24-,25+,27+/m0/s1
InChIKeyPHCWINMGPAQBPH-BEGUVSRSSA-N
MW672.69 g/mol
LogP5.32
Rot. Bonds14

About tert-butyl 7-[2-[(1S,2S,5R)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5,6-dioxoundec-10-enoate

tert-butyl 7-[2-[(1S,2S,5R)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5,6-dioxoundec-10-enoate (PubChem CID 158934836) has the molecular formula C33H51Cl2N3O7 and a molecular weight of 672.69 g/mol. Its IUPAC name is tert-butyl 7-[2-[(1S,2S,5R)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5,6-dioxoundec-10-enoate.

Molecular Properties

Compound Nametert-butyl 7-[2-[(1S,2S,5R)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5,6-dioxoundec-10-enoate
PubChem CID158934836
Molecular FormulaC33H51Cl2N3O7
Molecular Weight672.69 g/mol
Exact Mass671.31
IUPAC Nametert-butyl 7-[2-[(1S,2S,5R)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5,6-dioxoundec-10-enoate
SMILESC=CCCC(CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C2(Cl)Cl)C(=O)C(=O)CCCC(=O)OC(C)(C)C
InChIInChI=1S/C33H51Cl2N3O7/c1-11-12-14-19(26(42)21(39)15-13-16-23(41)45-32(8,9)10)17-22(40)25-24-20(33(24,34)35)18-38(25)28(43)27(30(2,3)4)36-29(44)37-31(5,6)7/h11,19-20,24-25,27H,1,12-18H2,2-10H3,(H2,36,37,44)/t19?,20-,24-,25+,27+/m0/s1
InChIKeyPHCWINMGPAQBPH-BEGUVSRSSA-N
XLogP5.32
TPSA138.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.69
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl 7-[2-[(1S,2S,5R)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5,6-dioxoundec-10-enoate with MolForge

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Related Compounds

N-benzyl-7-[2-[(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-methyl-5,6-dioxoundec-10-enamide
CID 161099947
1-[(1S)-2-[(1R,2S,5S)-2-(3-but-3-enyl-4,5-dioxodec-9-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]-3-tert-butylurea;1-[(1S)-2-[(1R,2S,5S)-2-(3-but-3-enyl-4,5-dioxodec-9-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]-3-tert-butylurea;tert-butyl N-[(1S)-2-[(1S,2S,5R)-2-(3-but-3-enyl-4,5-dioxonon-8-enoyl)-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(1S,2S,5R)-6,6-dichloro-2-(4,5-dioxo-3-propylheptanoyl)-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;2-methylbutan-2-yl 7-[2-[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5,6-dioxoundec-10-enoate
CID 160985347
(1S,2S,5R)-N-[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 91460357
tert-butyl 3-[[(3S)-3-[[(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate
CID 58705569
tert-butyl 3-[[3-[[3-[2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate
CID 21017671
(1-methylcyclopentyl) 7-[2-[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5,6-dioxoundec-10-enoate
CID 58263379
1-(1-adamantyl)-3-[(2S)-1-[(1R,2S,5S)-2-(3-but-3-enyl-4,5-dioxodec-9-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea;1-butan-2-yl-3-[(1S)-2-[(1R,2S,5S)-2-(3-but-3-enyl-4,5-dioxonon-8-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]urea;tert-butyl 7-[2-[(1R,2S,5S)-3-[(2S)-2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5,6-dioxoundec-10-enoate;tert-butyl N-[(1S)-2-[(1S,2S,5R)-2-(3-but-3-enyl-4,5-dioxonon-8-enoyl)-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-6,6-dimethyl-2-(4,5,9-trioxo-11-phenyl-3-prop-2-enylundecanoyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;1-tert-butyl-3-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[4,5-dioxo-3-(2,2,2-trifluoroethyl)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]urea;3-(cyclobutylmethyl)-5-[(1R,2S,5S)-3-[(2S)-2-(cyclohexylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2,5-dioxopentanamide
CID 157472338
1-[(1S)-2-[(1R,2S,5S)-2-[8-(benzenesulfonyl)-3-but-3-enyl-4,5-dioxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]-3-tert-butylurea
CID 58263215
tert-butyl 7-[2-[(1S,2S,5R)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5,6-dioxoundec-10-enoate;tert-butyl N-[(1S)-1-cyclohexyl-2-[(1S,2S,5R)-2-[3-(cyclopropylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(1S,2S,5R)-2-[3-(cyclopropylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;bis(dichloromethane);N-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]-6-[2-[(1S,2S,5R)-3-[(2S)-3,3-dimethyl-2-(phenylcarbamoylamino)butanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-4,5-dioxononanamide;propane
CID 160700806
5-[(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide
CID 58262650
1-[(2S)-1-[(1R,2S,5S)-2-(3-butyl-4,5-dioxonon-8-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutan-2-yl]urea
CID 159507754
5-[(1S,2S,5R)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide
CID 157399293

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[2-[(1S,2S,5R)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5,6-dioxoundec-10-enoate?
The IUPAC name of tert-butyl 7-[2-[(1S,2S,5R)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5,6-dioxoundec-10-enoate (CID 158934836) is tert-butyl 7-[2-[(1S,2S,5R)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5,6-dioxoundec-10-enoate.
What is the SMILES notation for tert-butyl 7-[2-[(1S,2S,5R)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5,6-dioxoundec-10-enoate?
The canonical SMILES for tert-butyl 7-[2-[(1S,2S,5R)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5,6-dioxoundec-10-enoate is C=CCCC(CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C2(Cl)Cl)C(=O)C(=O)CCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 7-[2-[(1S,2S,5R)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5,6-dioxoundec-10-enoate?
The InChIKey is PHCWINMGPAQBPH-BEGUVSRSSA-N. The full InChI is InChI=1S/C33H51Cl2N3O7/c1-11-12-14-19(26(42)21(39)15-13-16-23(41)45-32(8,9)10)17-22(40)25-24-20(33(24,34)35)18-38(25)28(43)27(30(2,3)4)36-29(44)37-31(5,6)7/h11,19-20,24-25,27H,1,12-18H2,2-10H3,(H2,36,37,44)/t19?,20-,24-,25+,27+/m0/s1.
What are the key properties of tert-butyl 7-[2-[(1S,2S,5R)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5,6-dioxoundec-10-enoate?
tert-butyl 7-[2-[(1S,2S,5R)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5,6-dioxoundec-10-enoate has a molecular weight of 672.69 g/mol, XLogP of 5.32, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[2-[(1S,2S,5R)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5,6-dioxoundec-10-enoate is sourced from PubChem (CID 158934836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).