tert-butyl N-[2-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6,7,7-tetramethyl-3-azabicyclo[3.2.0]heptan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate

C31H50N4O6 — CID 58987171

IUPACtert-butyl N-[2-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6,7,7-tetramethyl-3-azabicyclo[3.2.0]heptan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C(C)(C)C2(C)C)C1CCCCC1
InChIInChI=1S/C31H50N4O6/c1-29(2,3)41-28(40)34-22(18-11-9-8-10-12-18)27(39)35-16-19-21(31(6,7)30(19,4)5)23(35)26(38)33-20(15-17-13-14-17)24(36)25(32)37/h17-23H,8-16H2,1-7H3,(H2,32,37)(H,33,38)(H,34,40)/t19-,20?,21-,22?,23-/m0/s1
InChIKeyAMBXAWONDICHBY-CMYURLEYSA-N
MW574.76 g/mol
LogP3.31
Rot. Bonds9

About tert-butyl N-[2-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6,7,7-tetramethyl-3-azabicyclo[3.2.0]heptan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate

tert-butyl N-[2-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6,7,7-tetramethyl-3-azabicyclo[3.2.0]heptan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate (PubChem CID 58987171) has the molecular formula C31H50N4O6 and a molecular weight of 574.76 g/mol. Its IUPAC name is tert-butyl N-[2-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6,7,7-tetramethyl-3-azabicyclo[3.2.0]heptan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6,7,7-tetramethyl-3-azabicyclo[3.2.0]heptan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
PubChem CID58987171
Molecular FormulaC31H50N4O6
Molecular Weight574.76 g/mol
Exact Mass574.37
IUPAC Nametert-butyl N-[2-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6,7,7-tetramethyl-3-azabicyclo[3.2.0]heptan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C(C)(C)C2(C)C)C1CCCCC1
InChIInChI=1S/C31H50N4O6/c1-29(2,3)41-28(40)34-22(18-11-9-8-10-12-18)27(39)35-16-19-21(31(6,7)30(19,4)5)23(35)26(38)33-20(15-17-13-14-17)24(36)25(32)37/h17-23H,8-16H2,1-7H3,(H2,32,37)(H,33,38)(H,34,40)/t19-,20?,21-,22?,23-/m0/s1
InChIKeyAMBXAWONDICHBY-CMYURLEYSA-N
XLogP3.31
TPSA147.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.76
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6,7,7-tetramethyl-3-azabicyclo[3.2.0]heptan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(1S)-2-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 58605372
3-[[3-[2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4-cyclopropyl-2-oxobutanoic acid
CID 21016446
tert-butyl N-[(1S)-2-[(2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxo-1-spiro[2.5]octan-6-ylethyl]carbamate
CID 58908421
tert-butyl N-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)-2-[(1S,5R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
CID 58705737
tert-butyl N-[(1S)-2-[(2S)-2-[(5-amino-1,1,1-trifluoro-4,5-dioxopentan-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 71178279
tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enoxyamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
CID 58605957
2,2-dimethylpropyl N-[2-[(2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 59115376
2,2-dimethylpropyl N-[2-[2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 21017210
tert-butyl N-[2-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate
CID 58705530
tert-butyl N-[2-[2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate
CID 21017235
tert-butyl N-[(2S)-1-[(1R)-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]carbamate
CID 58818635
(2-methylcyclohexyl) N-[2-[2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 21016324

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6,7,7-tetramethyl-3-azabicyclo[3.2.0]heptan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6,7,7-tetramethyl-3-azabicyclo[3.2.0]heptan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate (CID 58987171) is tert-butyl N-[2-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6,7,7-tetramethyl-3-azabicyclo[3.2.0]heptan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6,7,7-tetramethyl-3-azabicyclo[3.2.0]heptan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6,7,7-tetramethyl-3-azabicyclo[3.2.0]heptan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NC(C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C(C)(C)C2(C)C)C1CCCCC1.
What is the InChIKey of tert-butyl N-[2-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6,7,7-tetramethyl-3-azabicyclo[3.2.0]heptan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate?
The InChIKey is AMBXAWONDICHBY-CMYURLEYSA-N. The full InChI is InChI=1S/C31H50N4O6/c1-29(2,3)41-28(40)34-22(18-11-9-8-10-12-18)27(39)35-16-19-21(31(6,7)30(19,4)5)23(35)26(38)33-20(15-17-13-14-17)24(36)25(32)37/h17-23H,8-16H2,1-7H3,(H2,32,37)(H,33,38)(H,34,40)/t19-,20?,21-,22?,23-/m0/s1.
What are the key properties of tert-butyl N-[2-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6,7,7-tetramethyl-3-azabicyclo[3.2.0]heptan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate?
tert-butyl N-[2-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6,7,7-tetramethyl-3-azabicyclo[3.2.0]heptan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate has a molecular weight of 574.76 g/mol, XLogP of 3.31, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6,7,7-tetramethyl-3-azabicyclo[3.2.0]heptan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate is sourced from PubChem (CID 58987171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).