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

C33H51N5O7 — CID 10312415

About 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

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 (PubChem CID 10312415) has the molecular formula C33H51N5O7 and a molecular weight of 629.80 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 10312415
• Molecular Formula: C33H51N5O7
• Molecular Weight: 629.80 g/mol
• Exact Mass: 629.38
• IUPAC Name: 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
• SMILES: CC(C)(C)NC(=O)N[C@@H](C(=O)N1CC2C(C1C(=O)NC(C)(C(=O)C(=O)N1CCC1C(=O)O)C1CCC1)C2(C)C)C1CCCCC1
• InChI: InChI=1S/C33H51N5O7/c1-31(2,3)36-30(45)34-23(18-11-8-7-9-12-18)27(41)38-17-20-22(32(20,4)5)24(38)26(40)35-33(6,19-13-10-14-19)25(39)28(42)37-16-15-21(37)29(43)44/h18-24H,7-17H2,1-6H3,(H,35,40)(H,43,44)(H2,34,36,45)/t20?,21?,22?,23-,24?,33?/m1/s1
• InChIKey: IOOWJWSTQWAFAJ-AERGJWNQSA-N
• XLogP: 2.45
• TPSA: 165.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.80
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)(C)NC(=O)N[C@@H](C(=O)N1CC2C(C1C(=O)NC(C)(C(=O)C(=O)N1CCC1C(=O)O)C1CCC1)C2(C)C)C1CCCCC1.

What is the InChIKey of 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?

The InChIKey is IOOWJWSTQWAFAJ-AERGJWNQSA-N. The full InChI is InChI=1S/C33H51N5O7/c1-31(2,3)36-30(45)34-23(18-11-8-7-9-12-18)27(41)38-17-20-22(32(20,4)5)24(38)26(40)35-33(6,19-13-10-14-19)25(39)28(42)37-16-15-21(37)29(43)44/h18-24H,7-17H2,1-6H3,(H,35,40)(H,43,44)(H2,34,36,45)/t20?,21?,22?,23-,24?,33?/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 629.80 g/mol, XLogP of 2.45, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 10312415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).