tert-butyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate

C31H51N5O7 — CID 45481607

IUPACtert-butyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C31H51N5O7/c1-15(2)20(27(41)43-30(6,7)8)34-28(42)35-23(29(3,4)5)26(40)36-14-17-19(31(17,9)10)21(36)25(39)33-18(13-16-11-12-16)22(37)24(32)38/h15-21,23H,11-14H2,1-10H3,(H2,32,38)(H,33,39)(H2,34,35,42)/t17-,18?,19-,20-,21-,23+/m0/s1
InChIKeyWLKWTUWZNMSJQX-JAOREQHCSA-N
MW605.78 g/mol
LogP1.89
Rot. Bonds11

About tert-butyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate

tert-butyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate (PubChem CID 45481607) has the molecular formula C31H51N5O7 and a molecular weight of 605.78 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate
PubChem CID45481607
Molecular FormulaC31H51N5O7
Molecular Weight605.78 g/mol
Exact Mass605.38
IUPAC Nametert-butyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C31H51N5O7/c1-15(2)20(27(41)43-30(6,7)8)34-28(42)35-23(29(3,4)5)26(40)36-14-17-19(31(17,9)10)21(36)25(39)33-18(13-16-11-12-16)22(37)24(32)38/h15-21,23H,11-14H2,1-10H3,(H2,32,38)(H,33,39)(H2,34,35,42)/t17-,18?,19-,20-,21-,23+/m0/s1
InChIKeyWLKWTUWZNMSJQX-JAOREQHCSA-N
XLogP1.89
TPSA177.00 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.78
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate with MolForge

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Related Compounds

tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[(1-carbamoyl-3-cyclopropyl-1-oxopropan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclopentyl-2-oxoethyl]carbamate
CID 16087163
3-{[(1R,2S,5S)-3-[(2S)-2-[(tert-butylcarbamoyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]formamido}-4-cyclopropyl-2-oxobutanamide
CID 16087169
3-{[(1R,2S,5S)-3-[(2S)-2-[(tert-butylcarbamoyl)amino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]formamido}-4-cyclopropyl-2-oxobutanamide
CID 16087171
tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[(1-carbamoyl-3-cyclopropyl-1-oxopropan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 16087200
tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[(1-carbamoyl-3-cyclopropyl-1-oxopropan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 16087202
4-cyclopropyl-3-{[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(propan-2-ylcarbamoyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]formamido}-2-oxobutanamide
CID 16087206
4-cyclopropyl-3-{[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-{[(1-methylcyclopropyl)carbamoyl]amino}butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]formamido}-2-oxobutanamide
CID 16087208
3-{[(1R,2S,5S)-3-[(2S)-2-{[tert-butyl(methyl)carbamoyl]amino}-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]formamido}-4-cyclopropyl-2-oxobutanamide
CID 16087170
tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[(1-carbamoyl-3-cyclopropyl-1-oxopropan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclopropyl)-2-oxoethyl]carbamate
CID 23646045
2-[(3S,14S,17S,18R,20S)-3-[(tert-butylcarbamoyl)amino]-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.0^{18,20}]henicosan-14-yl]-2-oxoacetamide
CID 25190643
tert-butyl (2S)-2-({[(3S,14S,17S,18R,20S)-14-(carbamoylcarbonyl)-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.0^{18,20}]henicosan-3-yl]carbamoyl}amino)-3,3-dimethylbutanoate
CID 25190645
2-[(3S,13S,16S,17R,19S)-3-({[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoyl}amino)-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.0^{17,19}]icosan-13-yl]-2-oxoacetamide
CID 25190650

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate?
The IUPAC name of tert-butyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate (CID 45481607) is tert-butyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate is CC(C)[C@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate?
The InChIKey is WLKWTUWZNMSJQX-JAOREQHCSA-N. The full InChI is InChI=1S/C31H51N5O7/c1-15(2)20(27(41)43-30(6,7)8)34-28(42)35-23(29(3,4)5)26(40)36-14-17-19(31(17,9)10)21(36)25(39)33-18(13-16-11-12-16)22(37)24(32)38/h15-21,23H,11-14H2,1-10H3,(H2,32,38)(H,33,39)(H2,34,35,42)/t17-,18?,19-,20-,21-,23+/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate?
tert-butyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate has a molecular weight of 605.78 g/mol, XLogP of 1.89, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate is sourced from PubChem (CID 45481607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).