[(2S)-2-[[(1S)-2-[(1R,2S,5S)-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]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate

C34H56N6O7 — CID 11599971

IUPAC[(2S)-2-[[(1S)-2-[(1R,2S,5S)-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]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate
SMILESCCNC(=O)OC[C@@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C1CCCCC1)C(C)(C)C
InChIInChI=1S/C34H56N6O7/c1-7-36-32(46)47-18-23(33(2,3)4)38-31(45)39-25(20-14-9-8-10-15-20)30(44)40-17-21-24(34(21,5)6)26(40)29(43)37-22(27(41)28(35)42)16-19-12-11-13-19/h19-26H,7-18H2,1-6H3,(H2,35,42)(H,36,46)(H,37,43)(H2,38,39,45)/t21-,22?,23+,24-,25-,26-/m0/s1
InChIKeyOPZQKERXQPTGIJ-DFVNILAVSA-N
MW660.86 g/mol
LogP2.61
Rot. Bonds13

About [(2S)-2-[[(1S)-2-[(1R,2S,5S)-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]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate

[(2S)-2-[[(1S)-2-[(1R,2S,5S)-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]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate (PubChem CID 11599971) has the molecular formula C34H56N6O7 and a molecular weight of 660.86 g/mol. Its IUPAC name is [(2S)-2-[[(1S)-2-[(1R,2S,5S)-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]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate.

Molecular Properties

Compound Name[(2S)-2-[[(1S)-2-[(1R,2S,5S)-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]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate
PubChem CID11599971
Molecular FormulaC34H56N6O7
Molecular Weight660.86 g/mol
Exact Mass660.42
IUPAC Name[(2S)-2-[[(1S)-2-[(1R,2S,5S)-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]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate
SMILESCCNC(=O)OC[C@@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C1CCCCC1)C(C)(C)C
InChIInChI=1S/C34H56N6O7/c1-7-36-32(46)47-18-23(33(2,3)4)38-31(45)39-25(20-14-9-8-10-15-20)30(44)40-17-21-24(34(21,5)6)26(40)29(43)37-22(27(41)28(35)42)16-19-12-11-13-19/h19-26H,7-18H2,1-6H3,(H2,35,42)(H,36,46)(H,37,43)(H2,38,39,45)/t21-,22?,23+,24-,25-,26-/m0/s1
InChIKeyOPZQKERXQPTGIJ-DFVNILAVSA-N
XLogP2.61
TPSA189.03 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.86
LogP ≤ 52.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S)-2-[[(1S)-2-[(1R,2S,5S)-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]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(1S)-2-[(1R,2S,5S)-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]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate?
The IUPAC name of [(2S)-2-[[(1S)-2-[(1R,2S,5S)-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]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate (CID 11599971) is [(2S)-2-[[(1S)-2-[(1R,2S,5S)-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]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate.
What is the SMILES notation for [(2S)-2-[[(1S)-2-[(1R,2S,5S)-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]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate?
The canonical SMILES for [(2S)-2-[[(1S)-2-[(1R,2S,5S)-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]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate is CCNC(=O)OC[C@@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C1CCCCC1)C(C)(C)C.
What is the InChIKey of [(2S)-2-[[(1S)-2-[(1R,2S,5S)-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]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate?
The InChIKey is OPZQKERXQPTGIJ-DFVNILAVSA-N. The full InChI is InChI=1S/C34H56N6O7/c1-7-36-32(46)47-18-23(33(2,3)4)38-31(45)39-25(20-14-9-8-10-15-20)30(44)40-17-21-24(34(21,5)6)26(40)29(43)37-22(27(41)28(35)42)16-19-12-11-13-19/h19-26H,7-18H2,1-6H3,(H2,35,42)(H,36,46)(H,37,43)(H2,38,39,45)/t21-,22?,23+,24-,25-,26-/m0/s1.
What are the key properties of [(2S)-2-[[(1S)-2-[(1R,2S,5S)-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]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate?
[(2S)-2-[[(1S)-2-[(1R,2S,5S)-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]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate has a molecular weight of 660.86 g/mol, XLogP of 2.61, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[(1S)-2-[(1R,2S,5S)-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]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate is sourced from PubChem (CID 11599971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).