methyl (2S)-1-[3-[[(1R,2S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4-cyclobutyl-2-oxobutanoyl]azetidine-2-carboxylate

C34H53N5O7 — CID 59113012

IUPACmethyl (2S)-1-[3-[[(1R,2S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4-cyclobutyl-2-oxobutanoyl]azetidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCN1C(=O)C(=O)C(CC1CCC1)NC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C1CCCCC1)C2(C)C
InChIInChI=1S/C34H53N5O7/c1-33(2,3)37-32(45)36-25(20-13-8-7-9-14-20)29(42)39-18-21-24(34(21,4)5)26(39)28(41)35-22(17-19-11-10-12-19)27(40)30(43)38-16-15-23(38)31(44)46-6/h19-26H,7-18H2,1-6H3,(H,35,41)(H2,36,37,45)/t21?,22?,23-,24-,25-,26-/m0/s1
InChIKeyXUZVBOIRYGEHDJ-ZCBNAZPHSA-N
MW643.83 g/mol
LogP2.53
Rot. Bonds10

About methyl (2S)-1-[3-[[(1R,2S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4-cyclobutyl-2-oxobutanoyl]azetidine-2-carboxylate

methyl (2S)-1-[3-[[(1R,2S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4-cyclobutyl-2-oxobutanoyl]azetidine-2-carboxylate (PubChem CID 59113012) has the molecular formula C34H53N5O7 and a molecular weight of 643.83 g/mol. Its IUPAC name is methyl (2S)-1-[3-[[(1R,2S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4-cyclobutyl-2-oxobutanoyl]azetidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[3-[[(1R,2S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4-cyclobutyl-2-oxobutanoyl]azetidine-2-carboxylate
PubChem CID59113012
Molecular FormulaC34H53N5O7
Molecular Weight643.83 g/mol
Exact Mass643.39
IUPAC Namemethyl (2S)-1-[3-[[(1R,2S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4-cyclobutyl-2-oxobutanoyl]azetidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCN1C(=O)C(=O)C(CC1CCC1)NC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C1CCCCC1)C2(C)C
InChIInChI=1S/C34H53N5O7/c1-33(2,3)37-32(45)36-25(20-13-8-7-9-14-20)29(42)39-18-21-24(34(21,4)5)26(39)28(41)35-22(17-19-11-10-12-19)27(40)30(43)38-16-15-23(38)31(44)46-6/h19-26H,7-18H2,1-6H3,(H,35,41)(H2,36,37,45)/t21?,22?,23-,24-,25-,26-/m0/s1
InChIKeyXUZVBOIRYGEHDJ-ZCBNAZPHSA-N
XLogP2.53
TPSA154.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.83
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2S)-1-[3-[[(1R,2S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4-cyclobutyl-2-oxobutanoyl]azetidine-2-carboxylate with MolForge

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Related Compounds

(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58908628
(1S,2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58751088
(1R,2S,5S)-N-(1-amino-1,2-dioxohexan-3-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 46885462
N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[2-cyclohexyl-2-(propan-2-ylcarbamoylamino)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 21017165
1-[3-[[3-[(2R)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-cyclobutyl-2-oxobutanoyl]azetidine-2-carboxylic acid
CID 10312415
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
(1R,2S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3-methylbut-3-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 89282786
(1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 10347765
(1R,2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58766800
cyclohexyl N-[(1S)-2-[(1R,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 58751017
[(2R)-3-methylbutan-2-yl] 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]-1-cyclohexyl-2-oxoethyl]carbamate
CID 58908778

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[3-[[(1R,2S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4-cyclobutyl-2-oxobutanoyl]azetidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[3-[[(1R,2S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4-cyclobutyl-2-oxobutanoyl]azetidine-2-carboxylate (CID 59113012) is methyl (2S)-1-[3-[[(1R,2S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4-cyclobutyl-2-oxobutanoyl]azetidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[3-[[(1R,2S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4-cyclobutyl-2-oxobutanoyl]azetidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[3-[[(1R,2S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4-cyclobutyl-2-oxobutanoyl]azetidine-2-carboxylate is COC(=O)[C@@H]1CCN1C(=O)C(=O)C(CC1CCC1)NC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C1CCCCC1)C2(C)C.
What is the InChIKey of methyl (2S)-1-[3-[[(1R,2S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4-cyclobutyl-2-oxobutanoyl]azetidine-2-carboxylate?
The InChIKey is XUZVBOIRYGEHDJ-ZCBNAZPHSA-N. The full InChI is InChI=1S/C34H53N5O7/c1-33(2,3)37-32(45)36-25(20-13-8-7-9-14-20)29(42)39-18-21-24(34(21,4)5)26(39)28(41)35-22(17-19-11-10-12-19)27(40)30(43)38-16-15-23(38)31(44)46-6/h19-26H,7-18H2,1-6H3,(H,35,41)(H2,36,37,45)/t21?,22?,23-,24-,25-,26-/m0/s1.
What are the key properties of methyl (2S)-1-[3-[[(1R,2S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4-cyclobutyl-2-oxobutanoyl]azetidine-2-carboxylate?
methyl (2S)-1-[3-[[(1R,2S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4-cyclobutyl-2-oxobutanoyl]azetidine-2-carboxylate has a molecular weight of 643.83 g/mol, XLogP of 2.53, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[3-[[(1R,2S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4-cyclobutyl-2-oxobutanoyl]azetidine-2-carboxylate is sourced from PubChem (CID 59113012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).