tert-butyl N-[(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-(1-methylcyclopropyl)-2-oxoethyl]carbamate

C27H42N4O6 — CID 23624978

IUPACtert-butyl N-[(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-(1-methylcyclopropyl)-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=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)C1(C)CC1
InChIInChI=1S/C27H42N4O6/c1-25(2,3)37-24(36)30-20(27(6)10-11-27)23(35)31-13-15-17(26(15,4)5)18(31)22(34)29-16(19(32)21(28)33)12-14-8-7-9-14/h14-18,20H,7-13H2,1-6H3,(H2,28,33)(H,29,34)(H,30,36)/t15-,16?,17-,18-,20+/m0/s1
InChIKeyOQVXUBNMMPRFKP-DOVBMPENSA-N
MW518.66 g/mol
LogP1.89
Rot. Bonds9

About tert-butyl N-[(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-(1-methylcyclopropyl)-2-oxoethyl]carbamate

tert-butyl N-[(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-(1-methylcyclopropyl)-2-oxoethyl]carbamate (PubChem CID 23624978) has the molecular formula C27H42N4O6 and a molecular weight of 518.66 g/mol. Its IUPAC name is tert-butyl N-[(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-(1-methylcyclopropyl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(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-(1-methylcyclopropyl)-2-oxoethyl]carbamate
PubChem CID23624978
Molecular FormulaC27H42N4O6
Molecular Weight518.66 g/mol
Exact Mass518.31
IUPAC Nametert-butyl N-[(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-(1-methylcyclopropyl)-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=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)C1(C)CC1
InChIInChI=1S/C27H42N4O6/c1-25(2,3)37-24(36)30-20(27(6)10-11-27)23(35)31-13-15-17(26(15,4)5)18(31)22(34)29-16(19(32)21(28)33)12-14-8-7-9-14/h14-18,20H,7-13H2,1-6H3,(H2,28,33)(H,29,34)(H,30,36)/t15-,16?,17-,18-,20+/m0/s1
InChIKeyOQVXUBNMMPRFKP-DOVBMPENSA-N
XLogP1.89
TPSA147.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.66
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(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-(1-methylcyclopropyl)-2-oxoethyl]carbamate 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 tert-butyl N-[(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-(1-methylcyclopropyl)-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[(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-(1-methylcyclopropyl)-2-oxoethyl]carbamate (CID 23624978) is tert-butyl N-[(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-(1-methylcyclopropyl)-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(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-(1-methylcyclopropyl)-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[(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-(1-methylcyclopropyl)-2-oxoethyl]carbamate is CC(C)(C)OC(=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)C1(C)CC1.
What is the InChIKey of tert-butyl N-[(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-(1-methylcyclopropyl)-2-oxoethyl]carbamate?
The InChIKey is OQVXUBNMMPRFKP-DOVBMPENSA-N. The full InChI is InChI=1S/C27H42N4O6/c1-25(2,3)37-24(36)30-20(27(6)10-11-27)23(35)31-13-15-17(26(15,4)5)18(31)22(34)29-16(19(32)21(28)33)12-14-8-7-9-14/h14-18,20H,7-13H2,1-6H3,(H2,28,33)(H,29,34)(H,30,36)/t15-,16?,17-,18-,20+/m0/s1.
What are the key properties of tert-butyl N-[(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-(1-methylcyclopropyl)-2-oxoethyl]carbamate?
tert-butyl N-[(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-(1-methylcyclopropyl)-2-oxoethyl]carbamate has a molecular weight of 518.66 g/mol, XLogP of 1.89, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(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-(1-methylcyclopropyl)-2-oxoethyl]carbamate is sourced from PubChem (CID 23624978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).