(1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C30H49N5O5 — CID 10257217

IUPAC(1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC1(NC(=O)N[C@H](C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)NC(CC2CCC2)C(=O)C(N)=O)C3(C)C)C(C)(C)C)CCCCC1
InChIInChI=1S/C30H49N5O5/c1-28(2,3)23(33-27(40)34-30(6)13-8-7-9-14-30)26(39)35-16-18-20(29(18,4)5)21(35)25(38)32-19(22(36)24(31)37)15-17-11-10-12-17/h17-21,23H,7-16H2,1-6H3,(H2,31,37)(H,32,38)(H2,33,34,40)/t18-,19?,20-,21-,23+/m0/s1
InChIKeyJBJUGFIZXDLNCK-GRNGOJQOSA-N
MW559.75 g/mol
LogP2.64
Rot. Bonds9

About (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 10257217) has the molecular formula C30H49N5O5 and a molecular weight of 559.75 g/mol. Its IUPAC name is (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID10257217
Molecular FormulaC30H49N5O5
Molecular Weight559.75 g/mol
Exact Mass559.37
IUPAC Name(1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC1(NC(=O)N[C@H](C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)NC(CC2CCC2)C(=O)C(N)=O)C3(C)C)C(C)(C)C)CCCCC1
InChIInChI=1S/C30H49N5O5/c1-28(2,3)23(33-27(40)34-30(6)13-8-7-9-14-30)26(39)35-16-18-20(29(18,4)5)21(35)25(38)32-19(22(36)24(31)37)15-17-11-10-12-17/h17-21,23H,7-16H2,1-6H3,(H2,31,37)(H,32,38)(H2,33,34,40)/t18-,19?,20-,21-,23+/m0/s1
InChIKeyJBJUGFIZXDLNCK-GRNGOJQOSA-N
XLogP2.64
TPSA150.70 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.75
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Boceprevir
CID 10324367
4-cyclobutyl-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 10029184
tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[(1-carbamoyl-1-oxopentan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 16087152
tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[(1-carbamoyl-1-oxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 16087156
tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[(1-carbamoyl-4-methyl-1-oxopentan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 16087158
tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[(1-carbamoyl-3-cyclobutyl-1-oxopropan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 16087159
tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[(1-carbamoyl-3-cyclobutyl-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 16087165
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
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-cyclobutyl-3-{[(1R,2S,5S)-3-[(2S)-2-({[(2R)-3,3-dimethylbutan-2-yl]carbamoyl}amino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]formamido}-2-oxobutanamide
CID 16087207
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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 10257217) is (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC1(NC(=O)N[C@H](C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)NC(CC2CCC2)C(=O)C(N)=O)C3(C)C)C(C)(C)C)CCCCC1.
What is the InChIKey of (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is JBJUGFIZXDLNCK-GRNGOJQOSA-N. The full InChI is InChI=1S/C30H49N5O5/c1-28(2,3)23(33-27(40)34-30(6)13-8-7-9-14-30)26(39)35-16-18-20(29(18,4)5)21(35)25(38)32-19(22(36)24(31)37)15-17-11-10-12-17/h17-21,23H,7-16H2,1-6H3,(H2,31,37)(H,32,38)(H2,33,34,40)/t18-,19?,20-,21-,23+/m0/s1.
What are the key properties of (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 559.75 g/mol, XLogP of 2.64, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 10257217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).