tert-butyl N-[(2S)-1-[(1R,2S,5S)-6,6-dimethyl-2-[[1-[(3-methyl-3-phenylbutyl)amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C37H56N4O6 — CID 59115404

IUPACtert-butyl N-[(2S)-1-[(1R,2S,5S)-6,6-dimethyl-2-[[1-[(3-methyl-3-phenylbutyl)amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESC=CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)NCCC(C)(C)c1ccccc1
InChIInChI=1S/C37H56N4O6/c1-12-13-19-25(28(42)31(44)38-21-20-36(8,9)23-17-15-14-16-18-23)39-30(43)27-26-24(37(26,10)11)22-41(27)32(45)29(34(2,3)4)40-33(46)47-35(5,6)7/h12,14-18,24-27,29H,1,13,19-22H2,2-11H3,(H,38,44)(H,39,43)(H,40,46)/t24-,25?,26-,27-,29+/m0/s1
InChIKeyJLHHXBZQOJCWOC-VFJDCKGQSA-N
MW652.88 g/mol
LogP4.91
Rot. Bonds13

About tert-butyl N-[(2S)-1-[(1R,2S,5S)-6,6-dimethyl-2-[[1-[(3-methyl-3-phenylbutyl)amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(1R,2S,5S)-6,6-dimethyl-2-[[1-[(3-methyl-3-phenylbutyl)amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 59115404) has the molecular formula C37H56N4O6 and a molecular weight of 652.88 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(1R,2S,5S)-6,6-dimethyl-2-[[1-[(3-methyl-3-phenylbutyl)amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(1R,2S,5S)-6,6-dimethyl-2-[[1-[(3-methyl-3-phenylbutyl)amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID59115404
Molecular FormulaC37H56N4O6
Molecular Weight652.88 g/mol
Exact Mass652.42
IUPAC Nametert-butyl N-[(2S)-1-[(1R,2S,5S)-6,6-dimethyl-2-[[1-[(3-methyl-3-phenylbutyl)amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESC=CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)NCCC(C)(C)c1ccccc1
InChIInChI=1S/C37H56N4O6/c1-12-13-19-25(28(42)31(44)38-21-20-36(8,9)23-17-15-14-16-18-23)39-30(43)27-26-24(37(26,10)11)22-41(27)32(45)29(34(2,3)4)40-33(46)47-35(5,6)7/h12,14-18,24-27,29H,1,13,19-22H2,2-11H3,(H,38,44)(H,39,43)(H,40,46)/t24-,25?,26-,27-,29+/m0/s1
InChIKeyJLHHXBZQOJCWOC-VFJDCKGQSA-N
XLogP4.91
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.88
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2S)-1-[(1R,2S,5S)-6,6-dimethyl-2-[[1-[(3-methyl-3-phenylbutyl)amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[(3S)-1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58705929
tert-butyl N-[1-[2-[[1,2-dioxo-1-[(3-oxo-4-phenylbutyl)amino]hept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 21017346
tert-butyl 3-[[3-[[3-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate
CID 21017349
tert-butyl 3-[[3-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate
CID 59115488
tert-butyl N-[1-[2-[[(3S)-1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58705755
tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[(3S)-1-(but-3-enylamino)-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58705455
methyl 2-[[3-[[(1R,2S,5S)-3-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]acetate
CID 58605479
tert-butyl N-[1-[[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 21017320
tert-butyl N-[(2S)-1-[2-[[1-(3-ethoxypropylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58605049
tert-butyl N-[1-[2-[[1-(3-ethoxypropylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 21017706
tert-butyl N-[1-[2-[[1-(but-3-enylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 21017411
tert-butyl N-[1-[(1R,2S,5S)-2-[[1-(but-3-enylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 59115443

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(1R,2S,5S)-6,6-dimethyl-2-[[1-[(3-methyl-3-phenylbutyl)amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(1R,2S,5S)-6,6-dimethyl-2-[[1-[(3-methyl-3-phenylbutyl)amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 59115404) is tert-butyl N-[(2S)-1-[(1R,2S,5S)-6,6-dimethyl-2-[[1-[(3-methyl-3-phenylbutyl)amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(1R,2S,5S)-6,6-dimethyl-2-[[1-[(3-methyl-3-phenylbutyl)amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(1R,2S,5S)-6,6-dimethyl-2-[[1-[(3-methyl-3-phenylbutyl)amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)NCCC(C)(C)c1ccccc1.
What is the InChIKey of tert-butyl N-[(2S)-1-[(1R,2S,5S)-6,6-dimethyl-2-[[1-[(3-methyl-3-phenylbutyl)amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is JLHHXBZQOJCWOC-VFJDCKGQSA-N. The full InChI is InChI=1S/C37H56N4O6/c1-12-13-19-25(28(42)31(44)38-21-20-36(8,9)23-17-15-14-16-18-23)39-30(43)27-26-24(37(26,10)11)22-41(27)32(45)29(34(2,3)4)40-33(46)47-35(5,6)7/h12,14-18,24-27,29H,1,13,19-22H2,2-11H3,(H,38,44)(H,39,43)(H,40,46)/t24-,25?,26-,27-,29+/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(1R,2S,5S)-6,6-dimethyl-2-[[1-[(3-methyl-3-phenylbutyl)amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(1R,2S,5S)-6,6-dimethyl-2-[[1-[(3-methyl-3-phenylbutyl)amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 652.88 g/mol, XLogP of 4.91, 13 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-[(1R,2S,5S)-6,6-dimethyl-2-[[1-[(3-methyl-3-phenylbutyl)amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 59115404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).